2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide

C21H18ClN3O4S — CID 135489917

IUPAC2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)N/N=C/c1ccccc1O
InChIInChI=1S/C21H18ClN3O4S/c22-17-8-6-9-18(13-17)25(30(28,29)19-10-2-1-3-11-19)15-21(27)24-23-14-16-7-4-5-12-20(16)26/h1-14,26H,15H2,(H,24,27)/b23-14+
InChIKeyDRPWTUYADGWTKB-OEAKJJBVSA-N
MW443.91 g/mol
LogP3.39
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135489917) has the molecular formula C21H18ClN3O4S and a molecular weight of 443.91 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135489917
Molecular FormulaC21H18ClN3O4S
Molecular Weight443.91 g/mol
Exact Mass443.07
IUPAC Name2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)N/N=C/c1ccccc1O
InChIInChI=1S/C21H18ClN3O4S/c22-17-8-6-9-18(13-17)25(30(28,29)19-10-2-1-3-11-19)15-21(27)24-23-14-16-7-4-5-12-20(16)26/h1-14,26H,15H2,(H,24,27)/b23-14+
InChIKeyDRPWTUYADGWTKB-OEAKJJBVSA-N
XLogP3.39
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-4-ethoxy-N-{2-[(2E)-2-(2-hydroxybenzylidene)hydrazino]-2-oxoethyl}benzenesulfonamide
CID 135438560
N''-(2-hydroxybenzylidene)-2-(N-(4-chlorophenyl)phenylsulfonamido)acetohydrazide
CID 135537472
N-(2-{2-[1-(2-hydroxyphenyl)ethylidene]hydrazino}-2-oxoethyl)-N-phenylbenzenesulfonamide
CID 135470730
N-({N'-[(E)-(2-Hydroxyphenyl)methylidene]hydrazinecarbonyl}methyl)-N-(4-methylphenyl)benzenesulfonamide
CID 135515655
N''-(1-(2-hydroxyphenyl)ethylidene)-2-(N-phenylphenylsulfonamido)acetohydrazide
CID 135613341
2-(N-(3-chlorophenyl)phenylsulfonamido)-N''-(1-(2-hydroxyphenyl)ethylidene)acetohydrazide
CID 135644174
(E)-N-(4-(N-(2-(2-(3-hydroxybenzylidene)hydrazinyl)-2-oxoethyl)-N-methylsulfamoyl)phenyl)acetamide
CID 6882696
4-Phenyl-1-piperazineacetic acid (((3-chlorophenyl)azo)(2-hydroxyphenyl)methylene)hydrazide
CID 135599783
2-(3-chloro-4-fluoro-anilino)-N-[(E)-(2-hydroxyphenyl)methyleneamino]acetamide
CID 136400277
2-(4-chloroanilino)-N-[(E)-(2-hydroxyphenyl)methyleneamino]acetamide
CID 135419709
N-[4-[[(E)-(5-chloro-2-hydroxy-phenyl)methyleneamino]sulfamoyl]phenyl]acetamide
CID 135747213
N-(4-fluorophenyl)-N-{2-[2-(2-hydroxybenzylidene)hydrazino]-2-oxoethyl}methanesulfonamide
CID 135422656

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide (CID 135489917) is 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide is O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)N/N=C/c1ccccc1O.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is DRPWTUYADGWTKB-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H18ClN3O4S/c22-17-8-6-9-18(13-17)25(30(28,29)19-10-2-1-3-11-19)15-21(27)24-23-14-16-7-4-5-12-20(16)26/h1-14,26H,15H2,(H,24,27)/b23-14+.
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 443.91 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135489917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).