2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-heptoxyphenyl)methylideneamino]acetamide

C28H32ClN3O4S — CID 3620316

IUPAC2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-heptoxyphenyl)methylideneamino]acetamide
SMILESCCCCCCCOc1ccccc1C=NNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32ClN3O4S/c1-2-3-4-5-11-20-36-27-15-10-9-12-23(27)21-30-31-28(33)22-32(25-18-16-24(29)17-19-25)37(34,35)26-13-7-6-8-14-26/h6-10,12-19,21H,2-5,11,20,22H2,1H3,(H,31,33)
InChIKeyDMJJKMZGBWWFIH-UHFFFAOYSA-N
MW542.10 g/mol
LogP6.03
Rot. Bonds14

About 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-heptoxyphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-heptoxyphenyl)methylideneamino]acetamide (PubChem CID 3620316) has the molecular formula C28H32ClN3O4S and a molecular weight of 542.10 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-heptoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-heptoxyphenyl)methylideneamino]acetamide
PubChem CID3620316
Molecular FormulaC28H32ClN3O4S
Molecular Weight542.10 g/mol
Exact Mass541.18
IUPAC Name2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-heptoxyphenyl)methylideneamino]acetamide
SMILESCCCCCCCOc1ccccc1C=NNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32ClN3O4S/c1-2-3-4-5-11-20-36-27-15-10-9-12-23(27)21-30-31-28(33)22-32(25-18-16-24(29)17-19-25)37(34,35)26-13-7-6-8-14-26/h6-10,12-19,21H,2-5,11,20,22H2,1H3,(H,31,33)
InChIKeyDMJJKMZGBWWFIH-UHFFFAOYSA-N
XLogP6.03
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.10
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(E)-(2-pentoxyphenyl)methylideneamino]acetamide
CID 56697723
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 126141325
2-(4-chlorophenyl)-N-[(Z)-(2-heptoxyphenyl)methylideneamino]acetamide
CID 110515792
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(4-octoxyphenyl)methylideneamino]acetamide
CID 21212109
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 92641057
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetamide
CID 92644228
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
CID 94838133
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 98082541
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide
CID 124542800
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135515655
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6092433
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137044665

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-heptoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-heptoxyphenyl)methylideneamino]acetamide (CID 3620316) is 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-heptoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-heptoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-heptoxyphenyl)methylideneamino]acetamide is CCCCCCCOc1ccccc1C=NNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-heptoxyphenyl)methylideneamino]acetamide?
The InChIKey is DMJJKMZGBWWFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O4S/c1-2-3-4-5-11-20-36-27-15-10-9-12-23(27)21-30-31-28(33)22-32(25-18-16-24(29)17-19-25)37(34,35)26-13-7-6-8-14-26/h6-10,12-19,21H,2-5,11,20,22H2,1H3,(H,31,33).
What are the key properties of 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-heptoxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-heptoxyphenyl)methylideneamino]acetamide has a molecular weight of 542.10 g/mol, XLogP of 6.03, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-heptoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3620316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).