(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide

C19H28N2O5S — CID 40975736

IUPAC(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCC2=CCCCC2)cc1OC
InChIInChI=1S/C19H28N2O5S/c1-14(19(22)20-12-11-15-7-5-4-6-8-15)21-27(23,24)16-9-10-17(25-2)18(13-16)26-3/h7,9-10,13-14,21H,4-6,8,11-12H2,1-3H3,(H,20,22)/t14-/m0/s1
InChIKeyYXYJLHOPEXTEDK-AWEZNQCLSA-N
MW396.51 g/mol
LogP2.38
Rot. Bonds9

About (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide (PubChem CID 40975736) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
PubChem CID40975736
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCC2=CCCCC2)cc1OC
InChIInChI=1S/C19H28N2O5S/c1-14(19(22)20-12-11-15-7-5-4-6-8-15)21-27(23,24)16-9-10-17(25-2)18(13-16)26-3/h7,9-10,13-14,21H,4-6,8,11-12H2,1-3H3,(H,20,22)/t14-/m0/s1
InChIKeyYXYJLHOPEXTEDK-AWEZNQCLSA-N
XLogP2.38
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 24594322
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871324
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
CID 29261446
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
CID 43870887
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766371
N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 3637173
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011368
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanamide
CID 42926952
N-[2-(cyclohexen-1-yl)ethyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 7585267
N-[2-(cyclohexen-1-yl)ethyl]-2-methoxy-5-sulfamoylbenzamide
CID 25469750
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 43834722
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55324521

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide?
The IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide (CID 40975736) is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide is COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCC2=CCCCC2)cc1OC.
What is the InChIKey of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide?
The InChIKey is YXYJLHOPEXTEDK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-14(19(22)20-12-11-15-7-5-4-6-8-15)21-27(23,24)16-9-10-17(25-2)18(13-16)26-3/h7,9-10,13-14,21H,4-6,8,11-12H2,1-3H3,(H,20,22)/t14-/m0/s1.
What are the key properties of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide?
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide has a molecular weight of 396.51 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 40975736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).