2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide

C22H20ClN3O4S — CID 135644174

IUPAC2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1O
InChIInChI=1S/C22H20ClN3O4S/c1-16(20-12-5-6-13-21(20)27)24-25-22(28)15-26(18-9-7-8-17(23)14-18)31(29,30)19-10-3-2-4-11-19/h2-14,27H,15H2,1H3,(H,25,28)/b24-16+
InChIKeyVTULAPVFFRPIMN-LFVJCYFKSA-N
MW457.94 g/mol
LogP3.78
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide

2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide (PubChem CID 135644174) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
PubChem CID135644174
Molecular FormulaC22H20ClN3O4S
Molecular Weight457.94 g/mol
Exact Mass457.09
IUPAC Name2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1O
InChIInChI=1S/C22H20ClN3O4S/c1-16(20-12-5-6-13-21(20)27)24-25-22(28)15-26(18-9-7-8-17(23)14-18)31(29,30)19-10-3-2-4-11-19/h2-14,27H,15H2,1H3,(H,25,28)/b24-16+
InChIKeyVTULAPVFFRPIMN-LFVJCYFKSA-N
XLogP3.78
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.78
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-[(1E)-2-(2-hydroxyphenyl)-1-azaprop-1-enyl]-2-[(methylsulfonyl)phenylamino]a cetamide
CID 135519931
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
N-(2-{(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl}-2-oxoethyl)-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide (non-preferred name)
CID 135614387
4-(3-(2-Chlorobenzene)-5-(2-hydroxyphenyl)-4, 5-dihydro pyrazole) benzene sulfonamide (4b)
CID 121225782
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135997490
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 136660532
4-Ethoxy-n-(2-{2-[1-(2-hydroxyphenyl)ethylidene]hydrazino}-2-oxoethyl)-n-(4-methylphenyl)benzenesulfonamide
CID 135446641
N-(3-chlorophenyl)-N-(2-{2-[1-(2-hydroxyphenyl)ethylidene]hydrazino}-2-oxoethyl)benzenesulfonamide
CID 135457584

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide (CID 135644174) is 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide is C/C(=N\NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1O.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
The InChIKey is VTULAPVFFRPIMN-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c1-16(20-12-5-6-13-21(20)27)24-25-22(28)15-26(18-9-7-8-17(23)14-18)31(29,30)19-10-3-2-4-11-19/h2-14,27H,15H2,1H3,(H,25,28)/b24-16+.
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide has a molecular weight of 457.94 g/mol, XLogP of 3.78, 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)-1-(2-hydroxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 135644174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).