2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C24H30N2O5S — CID 2176255

IUPAC2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C24H30N2O5S/c1-30-22-14-13-20(17-23(22)31-2)26(32(28,29)21-11-7-4-8-12-21)18-24(27)25-16-15-19-9-5-3-6-10-19/h4,7-9,11-14,17H,3,5-6,10,15-16,18H2,1-2H3,(H,25,27)
InChIKeyCMSLEPYZYQDJDG-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.91
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 2176255) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID2176255
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C24H30N2O5S/c1-30-22-14-13-20(17-23(22)31-2)26(32(28,29)21-11-7-4-8-12-21)18-24(27)25-16-15-19-9-5-3-6-10-19/h4,7-9,11-14,17H,3,5-6,10,15-16,18H2,1-2H3,(H,25,27)
InChIKeyCMSLEPYZYQDJDG-UHFFFAOYSA-N
XLogP3.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 2175307
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126033858
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 978493
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 3683181
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2285614
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 2929687
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-phenylacetamide
CID 998314
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 43881464
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 30205747
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 43892388
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[(2R)-2-phenylpropyl]acetamide
CID 125057558
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[(2-methylphenyl)methyl]acetamide
CID 1009965

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 2176255) is 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is CMSLEPYZYQDJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-30-22-14-13-20(17-23(22)31-2)26(32(28,29)21-11-7-4-8-12-21)18-24(27)25-16-15-19-9-5-3-6-10-19/h4,7-9,11-14,17H,3,5-6,10,15-16,18H2,1-2H3,(H,25,27).
What are the key properties of 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 458.58 g/mol, XLogP of 3.91, 10 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-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 2176255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).