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N-(1,3-benzothiazol-2-yl)-4-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}benzenesulfonamide

N-(1,3-benzothiazol-2-yl)-4-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}benzenesulfonamide

CAS: 1532593-30-8

Formula: C21H19N3O4S2

SMILES: COC1=C(O)C(CNC2=CC=C(C=C2)S(=O)(=O)NC2=NC3=CC=CC=C3S2)=CC=C1

IUPAC: N-(1,3-benzothiazol-2-yl)-4-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}benzene-1-sulfonamide

InChI: InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)

Composition: C (57.13%), H (4.34%), N (9.52%), O (14.49%), S (14.52%)

Molar Mass: 441.52

Atom Count: 49

Heavy Atom Count: 30

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 441.081698452
Formal Charge 0
FSP3 0.1
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 3
InChIKey OWHBVKBNNRYMIN-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 116.68
Topological Polar Surface Area 100.55
Polarizability 46.19
Ring Count 4
Rotatable Bond Count 6

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