N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide

C25H32N2O4S — CID 43871324

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCCC2=CCCCC2)cc1C
InChIInChI=1S/C25H32N2O4S/c1-19-17-22(13-14-24(19)31-2)32(29,30)27-23(18-21-11-7-4-8-12-21)25(28)26-16-15-20-9-5-3-6-10-20/h4,7-9,11-14,17,23,27H,3,5-6,10,15-16,18H2,1-2H3,(H,26,28)
InChIKeyWVXPBOBFWCMEPO-UHFFFAOYSA-N
MW456.61 g/mol
LogP3.90
Rot. Bonds10

About N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 43871324) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID43871324
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCCC2=CCCCC2)cc1C
InChIInChI=1S/C25H32N2O4S/c1-19-17-22(13-14-24(19)31-2)32(29,30)27-23(18-21-11-7-4-8-12-21)25(28)26-16-15-20-9-5-3-6-10-20/h4,7-9,11-14,17,23,27H,3,5-6,10,15-16,18H2,1-2H3,(H,26,28)
InChIKeyWVXPBOBFWCMEPO-UHFFFAOYSA-N
XLogP3.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
CID 43870887
N-[2-(cyclohexen-1-yl)ethyl]-2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891180
(2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541468
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 40975736
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538195
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 43870750
(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N,3-diphenylpropanamide
CID 28541649
(2R)-N-(3,4-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541703
(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
CID 28542046
N-cyclohexyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871322
(2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylpropanamide
CID 28541625
(2S)-N-tert-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541491

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 43871324) is N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide is COc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCCC2=CCCCC2)cc1C.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is WVXPBOBFWCMEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-19-17-22(13-14-24(19)31-2)32(29,30)27-23(18-21-11-7-4-8-12-21)25(28)26-16-15-20-9-5-3-6-10-20/h4,7-9,11-14,17,23,27H,3,5-6,10,15-16,18H2,1-2H3,(H,26,28).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 456.61 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 43871324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).