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

C21H19N3O4S2 — CID 70701426

IUPACN-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O
InChIInChI=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)
InChIKeyOWHBVKBNNRYMIN-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.42
Rot. Bonds7

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

N-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide (PubChem CID 70701426) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
PubChem CID70701426
Molecular FormulaC21H19N3O4S2
Molecular Weight441.53 g/mol
Exact Mass441.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O
InChIInChI=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)
InChIKeyOWHBVKBNNRYMIN-UHFFFAOYSA-N
XLogP4.42
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

Benzothiazol-2-yl-(3,4-dimethoxy-benzyl)-amine
CID 956331
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 1079729
4-((4-(Benzo[d]thiazol-2-ylamino)piperidin-1-yl)methyl)-2-ethoxyphenol
CID 24740640
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 70701385
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 70701435
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 76317616
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 76321348
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
CID 76321349
N-benzo[e][1,3]benzothiazol-2-yl-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
CID 164625207
4-((4-(Benzo[d]thiazol-2-ylamino)piperidin-1-yl)methyl)-2-methoxyphenol
CID 24740638
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
CID 70701416
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 70701434

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide (CID 70701426) is N-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide is COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide?
The InChIKey is OWHBVKBNNRYMIN-UHFFFAOYSA-N. The full InChI is 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).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide?
N-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide has a molecular weight of 441.53 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 70701426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).