C562-1101

CAT: 0931-T26937-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T26937-02Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1094693-07-8

Target

Others, Antibacterial

Related Pathways

Microbiology/Virology, Others

Bioactivity

C562-1101 is a novel potent botulinum neurotoxin serotype E (BoNT/E) inhibitor.

Smiles

CN1C=2C(=CC(S(NC(C(NC3=C(C)C(C)=CC=C3)=O)CC(C)C)(=O)=O)=CC2)OC1=O

Molecular Formula

C22H27N3O5S

Molecular Weight

445.53

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

2-[[(2,3-Dihydro-3-methyl-2-oxo-6-benzoxazolyl)sulfonyl]amino]-N-(2,3-dimethylphenyl)-4-methyl-pentanamide

CAS Number	1094693-07-8
PubChem CID	20864188
IUPAC Name	N-(2,3-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
Molecular Formula	C22H27N3O5S
Molecular Weight	445.5
XLogP	3.6
Topological Polar Surface Area	113
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	31
Formal Charge	0
Complexity	766

SMILES

CC1=C(C(=CC=C1)NC(=O)C(CC(C)C)NS(=O)(=O)C2=CC3=C(C=C2)N(C(=O)O3)C)C

InChI

InChI=1S/C22H27N3O5S/c1-13(2)11-18(21(26)23-17-8-6-7-14(3)15(17)4)24-31(28,29)16-9-10-19-20(12-16)30-22(27)25(19)5/h6-10,12-13,18,24H,11H2,1-5H3,(H,23,26)

InChIKey

QVDUMVAPWXJBBL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1094693-07-8

CID: 20864188

Formula: C22H27N3O5S

MW: 445.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	445.5
XLogP3	3.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	445.16714214
Monoisotopic Mass	445.16714214
Topological Polar Surface Area	113 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	766
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
T9901A-1091-01	ZL-1101
T31881-01	FT-1101
T26687-01	AV-1101
T8216-01	T-1101 tosylate
T70210-01	FT-1101 free base
T202050-01	NBD-11021
TP2592-01	JLB2-110c
T88681-01	PBA-1105
T9901A-1098-01	ZL-1102
T86892-01	MG-1102

Alternative Products

Catalog	Name
MBS5776662	C562-1101
530101	ID-1101
HY-120356	T-1101
GTR19223990-01	FT-1101
GTR19198193-01	AV-1101
HY-P991339	ZL-1101
E2402-5mg	T-1101 tosylate
HY-120356A-01	T-1101 (tosylate)
HY-120356S1	T-1101-d7
MBS5812752	FT-1101 free base

C562-1101

Chemical Information

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