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

C18H19N3O4S2 — CID 70701435

IUPAC4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3nc(C)cs3)cc2)c1O
InChIInChI=1S/C18H19N3O4S2/c1-12-11-26-18(20-12)21-27(23,24)15-8-6-14(7-9-15)19-10-13-4-3-5-16(25-2)17(13)22/h3-9,11,19,22H,10H2,1-2H3,(H,20,21)
InChIKeyGPPXZTIEQLOROW-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.58
Rot. Bonds7

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

4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 70701435) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID70701435
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3nc(C)cs3)cc2)c1O
InChIInChI=1S/C18H19N3O4S2/c1-12-11-26-18(20-12)21-27(23,24)15-8-6-14(7-9-15)19-10-13-4-3-5-16(25-2)17(13)22/h3-9,11,19,22H,10H2,1-2H3,(H,20,21)
InChIKeyGPPXZTIEQLOROW-UHFFFAOYSA-N
XLogP3.58
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.58
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

Vlx-1005
CID 70701426
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 1079729
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-thiophen-2-ylbenzenesulfonamide
CID 70701372
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-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
4-{[4-(3,4-Dimethoxyphenyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide hydrobromide
CID 2877730
4-{[4-(3,4-Dimethoxyphenyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
CID 2230896
4-[(2-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 70701391
4-[(2-hydroxy-5-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 70701400
4-[(2,3-dimethoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 70701401

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide (CID 70701435) is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide is COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc(C)cs3)cc2)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is GPPXZTIEQLOROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-12-11-26-18(20-12)21-27(23,24)15-8-6-14(7-9-15)19-10-13-4-3-5-16(25-2)17(13)22/h3-9,11,19,22H,10H2,1-2H3,(H,20,21).
What are the key properties of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 405.50 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 70701435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).