4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide

C18H19N3O4S2 — CID 70701440

IUPAC4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3ncc(C)s3)cc2)c1O
InChIInChI=1S/C18H19N3O4S2/c1-12-10-20-18(26-12)21-27(23,24)15-8-6-14(7-9-15)19-11-13-4-3-5-16(25-2)17(13)22/h3-10,19,22H,11H2,1-2H3,(H,20,21)
InChIKeyUJWBBTIFSYRHDZ-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.58
Rot. Bonds7

About 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide

4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 70701440) 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-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID70701440
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3ncc(C)s3)cc2)c1O
InChIInChI=1S/C18H19N3O4S2/c1-12-10-20-18(26-12)21-27(23,24)15-8-6-14(7-9-15)19-11-13-4-3-5-16(25-2)17(13)22/h3-10,19,22H,11H2,1-2H3,(H,20,21)
InChIKeyUJWBBTIFSYRHDZ-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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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide (CID 70701440) is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide is COc1cccc(CNc2ccc(S(=O)(=O)Nc3ncc(C)s3)cc2)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is UJWBBTIFSYRHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-12-10-20-18(26-12)21-27(23,24)15-8-6-14(7-9-15)19-11-13-4-3-5-16(25-2)17(13)22/h3-10,19,22H,11H2,1-2H3,(H,20,21).
What are the key properties of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-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-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 70701440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).