CAY10698

CAT: 0127-BUP08102-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP08102-01Size:5 mg

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

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CAS Number

684236-01-9

Purity

=98%

Smiles

COc1cccc(CNc2ccc(cc2)S(=O)(=O)Nc2nccs2)c1O

Chemical Information

4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

CAS Number	684236-01-9
PubChem CID	1079729
IUPAC Name	4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
Molecular Formula	C17H17N3O4S2
Molecular Weight	391.5
XLogP	2.9
Topological Polar Surface Area	137
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	26
Formal Charge	0
Complexity	535

SMILES

COC1=CC=CC(=C1O)CNC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3

InChI

InChI=1S/C17H17N3O4S2/c1-24-15-4-2-3-12(16(15)21)11-19-13-5-7-14(8-6-13)26(22,23)20-17-18-9-10-25-17/h2-10,19,21H,11H2,1H3,(H,18,20)

InChIKey

CENSVXZQMJBVHY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 684236-01-9

CID: 1079729

Formula: C17H17N3O4S2

MW: 391.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	391.5
XLogP3	2.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	391.06604838
Monoisotopic Mass	391.06604838
Topological Polar Surface Area	137 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	535
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