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

C19H19N3O3S2 — CID 70701362

IUPAC4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC=CCc1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O
InChIInChI=1S/C19H19N3O3S2/c1-2-4-14-5-3-6-15(18(14)23)13-21-16-7-9-17(10-8-16)27(24,25)22-19-20-11-12-26-19/h2-3,5-12,21,23H,1,4,13H2,(H,20,22)
InChIKeyXBPTWMZNFZHJCN-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.99
Rot. Bonds8

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

4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 70701362) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID70701362
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC=CCc1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O
InChIInChI=1S/C19H19N3O3S2/c1-2-4-14-5-3-6-15(18(14)23)13-21-16-7-9-17(10-8-16)27(24,25)22-19-20-11-12-26-19/h2-3,5-12,21,23H,1,4,13H2,(H,20,22)
InChIKeyXBPTWMZNFZHJCN-UHFFFAOYSA-N
XLogP3.99
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-Hydroxy-5-methyl-benzylamino)-N-thiazol-2-yl-benzenesulfonamide
CID 1079728
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-[(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-3-prop-2-enylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 70701362) is 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is C=CCc1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is XBPTWMZNFZHJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-2-4-14-5-3-6-15(18(14)23)13-21-16-7-9-17(10-8-16)27(24,25)22-19-20-11-12-26-19/h2-3,5-12,21,23H,1,4,13H2,(H,20,22).
What are the key properties of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 401.51 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 70701362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).