2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(E)-(2-pentoxyphenyl)methylideneamino]acetamide

C28H33N3O4S — CID 56697723

IUPAC2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(E)-(2-pentoxyphenyl)methylideneamino]acetamide
SMILESCCCCCOc1ccccc1/C=N/NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H33N3O4S/c1-4-5-11-18-35-27-15-10-9-12-24(27)20-29-30-28(32)21-31(25-17-16-22(2)23(3)19-25)36(33,34)26-13-7-6-8-14-26/h6-10,12-17,19-20H,4-5,11,18,21H2,1-3H3,(H,30,32)/b29-20+
InChIKeyHMAQIQJTNHGHOY-ZTKZIYFRSA-N
MW507.66 g/mol
LogP5.22
Rot. Bonds12

About 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(E)-(2-pentoxyphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(E)-(2-pentoxyphenyl)methylideneamino]acetamide (PubChem CID 56697723) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(E)-(2-pentoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(E)-(2-pentoxyphenyl)methylideneamino]acetamide
PubChem CID56697723
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(E)-(2-pentoxyphenyl)methylideneamino]acetamide
SMILESCCCCCOc1ccccc1/C=N/NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H33N3O4S/c1-4-5-11-18-35-27-15-10-9-12-24(27)20-29-30-28(32)21-31(25-17-16-22(2)23(3)19-25)36(33,34)26-13-7-6-8-14-26/h6-10,12-17,19-20H,4-5,11,18,21H2,1-3H3,(H,30,32)/b29-20+
InChIKeyHMAQIQJTNHGHOY-ZTKZIYFRSA-N
XLogP5.22
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 55.22
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)-4-chloroanilino]-N-[(2-heptoxyphenyl)methylideneamino]acetamide
CID 3620316
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 126141325
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 6065263
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 98093408
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide
CID 92648472
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(4-octoxyphenyl)methylideneamino]acetamide
CID 21212109
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 4605307
N-[(Z)-benzylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetamide
CID 126135336
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6896418
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide
CID 124542800
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135951633
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126191405

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(E)-(2-pentoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(E)-(2-pentoxyphenyl)methylideneamino]acetamide (CID 56697723) is 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(E)-(2-pentoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(E)-(2-pentoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(E)-(2-pentoxyphenyl)methylideneamino]acetamide is CCCCCOc1ccccc1/C=N/NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(E)-(2-pentoxyphenyl)methylideneamino]acetamide?
The InChIKey is HMAQIQJTNHGHOY-ZTKZIYFRSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-4-5-11-18-35-27-15-10-9-12-24(27)20-29-30-28(32)21-31(25-17-16-22(2)23(3)19-25)36(33,34)26-13-7-6-8-14-26/h6-10,12-17,19-20H,4-5,11,18,21H2,1-3H3,(H,30,32)/b29-20+.
What are the key properties of 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(E)-(2-pentoxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(E)-(2-pentoxyphenyl)methylideneamino]acetamide has a molecular weight of 507.66 g/mol, XLogP of 5.22, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(E)-(2-pentoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 56697723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).