SB756050

CAT: 0127-BUP10145-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP10145-02Size:10 mg

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

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CAS Number

447410-57-3

Synonyms

SB-756050, SB 756050

Purity

=98%

Smiles

COc1ccc(cc1OC)S(=O)(=O)N1CCCN(CC1)S(=O)(=O)c1ccc(OC)c(OC)c1

Chemical Information

Sb-756050

CAS Number	447410-57-3
PubChem CID	1520267
IUPAC Name	1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-1,4-diazepane
Molecular Formula	C21H28N2O8S2
Molecular Weight	500.6
XLogP	1.9
Topological Polar Surface Area	128
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Heavy Atom Count	33
Formal Charge	0
Complexity	758

SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)OC)OC)OC

InChI

InChI=1S/C21H28N2O8S2/c1-28-18-8-6-16(14-20(18)30-3)32(24,25)22-10-5-11-23(13-12-22)33(26,27)17-7-9-19(29-2)21(15-17)31-4/h6-9,14-15H,5,10-13H2,1-4H3

InChIKey

GJUFPAZNBPFNRI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 447410-57-3

CID: 1520267

Formula: C21H28N2O8S2

MW: 500.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	500.6
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	500.12870820
Monoisotopic Mass	500.12870820
Topological Polar Surface Area	128 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	758
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes