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

C17H17N3O3S2 — CID 1079728

IUPAC4-[(2-hydroxy-5-methylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1ccc(O)c(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1
InChIInChI=1S/C17H17N3O3S2/c1-12-2-7-16(21)13(10-12)11-19-14-3-5-15(6-4-14)25(22,23)20-17-18-8-9-24-17/h2-10,19,21H,11H2,1H3,(H,18,20)
InChIKeyUIXBPJVFKXJIDJ-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.57
Rot. Bonds6

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

4-[(2-hydroxy-5-methylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 1079728) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 4-[(2-hydroxy-5-methylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-hydroxy-5-methylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID1079728
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Name4-[(2-hydroxy-5-methylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1ccc(O)c(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1
InChIInChI=1S/C17H17N3O3S2/c1-12-2-7-16(21)13(10-12)11-19-14-3-5-15(6-4-14)25(22,23)20-17-18-8-9-24-17/h2-10,19,21H,11H2,1H3,(H,18,20)
InChIKeyUIXBPJVFKXJIDJ-UHFFFAOYSA-N
XLogP3.57
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 1079729
4-((2-hydroxybenzyl)amino)-N-(thiazol-2-yl)benzenesulfonamide
CID 1079725
4-((5-Chloro-2-hydroxybenzyl)amino)-N-(thiazol-2-yl)benzenesulfonamide
CID 1079726
4-[(2-hydroxy-4-methoxybenzyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 1079730
4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 70701362
4-[(4-chloro-2-hydroxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 70701366
4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 70701367
4-[(3-hydroxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 70701370
4-[(2-hydroxy-3-nitrophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 70701373
4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 70701377
4-[(2-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 70701391
4-[(2-hydroxy-3-methylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 70701399

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-5-methylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(2-hydroxy-5-methylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 1079728) is 4-[(2-hydroxy-5-methylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(2-hydroxy-5-methylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(2-hydroxy-5-methylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1ccc(O)c(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1.
What is the InChIKey of 4-[(2-hydroxy-5-methylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is UIXBPJVFKXJIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-12-2-7-16(21)13(10-12)11-19-14-3-5-15(6-4-14)25(22,23)20-17-18-8-9-24-17/h2-10,19,21H,11H2,1H3,(H,18,20).
What are the key properties of 4-[(2-hydroxy-5-methylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(2-hydroxy-5-methylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 375.48 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-5-methylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 1079728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).