N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]cyclohexanecarboxamide

C23H30N2O3S — CID 9159292

IUPACN-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]cyclohexanecarboxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H30N2O3S/c1-25(2)20-15-13-18(14-16-20)22(29(27,28)21-11-7-4-8-12-21)17-24-23(26)19-9-5-3-6-10-19/h4,7-8,11-16,19,22H,3,5-6,9-10,17H2,1-2H3,(H,24,26)/t22-/m1/s1
InChIKeyGOMLCWPASBOUEO-JOCHJYFZSA-N
MW414.57 g/mol
LogP3.96
Rot. Bonds7

About N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]cyclohexanecarboxamide

N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]cyclohexanecarboxamide (PubChem CID 9159292) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]cyclohexanecarboxamide
PubChem CID9159292
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC NameN-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]cyclohexanecarboxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H30N2O3S/c1-25(2)20-15-13-18(14-16-20)22(29(27,28)21-11-7-4-8-12-21)17-24-23(26)19-9-5-3-6-10-19/h4,7-8,11-16,19,22H,3,5-6,9-10,17H2,1-2H3,(H,24,26)/t22-/m1/s1
InChIKeyGOMLCWPASBOUEO-JOCHJYFZSA-N
XLogP3.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-(benzenesulfonyl)-2-phenylethyl]cyclohexanecarboxamide
CID 9184612
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]cyclopropanecarboxamide
CID 9160026
N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 9159203
N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-cyclopropyloxamide
CID 9159516
N-[(2S)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]cyclohexanecarboxamide
CID 9153281
N-[(2R)-2-(benzenesulfonyl)-2-(furan-2-yl)ethyl]cyclohexanecarboxamide
CID 7267957
N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-2-methylbenzamide
CID 9159352
N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-2-methylbenzamide
CID 9159358
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]cyclohexanecarboxamide
CID 43956108
[(1S)-2-(cyclopentanecarbonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7495828
N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-3-methylbenzamide
CID 9159372
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]cyclohexanecarboxamide
CID 43956875

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]cyclohexanecarboxamide (CID 9159292) is N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]cyclohexanecarboxamide is CN(C)c1ccc([C@@H](CNC(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]cyclohexanecarboxamide?
The InChIKey is GOMLCWPASBOUEO-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-25(2)20-15-13-18(14-16-20)22(29(27,28)21-11-7-4-8-12-21)17-24-23(26)19-9-5-3-6-10-19/h4,7-8,11-16,19,22H,3,5-6,9-10,17H2,1-2H3,(H,24,26)/t22-/m1/s1.
What are the key properties of N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]cyclohexanecarboxamide?
N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]cyclohexanecarboxamide has a molecular weight of 414.57 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 9159292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).