1-(cyclohexanecarbonyl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]pyrrolidine-2-carboxamide

C21H31N3O4S — CID 55947181

IUPAC1-(cyclohexanecarbonyl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]pyrrolidine-2-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)C2CCCN2C(=O)C2CCCCC2)cc1C
InChIInChI=1S/C21H31N3O4S/c1-3-29(27,28)23-18-12-11-17(14-15(18)2)22-20(25)19-10-7-13-24(19)21(26)16-8-5-4-6-9-16/h11-12,14,16,19,23H,3-10,13H2,1-2H3,(H,22,25)
InChIKeyJWOYFHBPYITCDC-UHFFFAOYSA-N
MW421.56 g/mol
LogP3.27
Rot. Bonds6

About 1-(cyclohexanecarbonyl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]pyrrolidine-2-carboxamide

1-(cyclohexanecarbonyl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]pyrrolidine-2-carboxamide (PubChem CID 55947181) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 1-(cyclohexanecarbonyl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(cyclohexanecarbonyl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]pyrrolidine-2-carboxamide
PubChem CID55947181
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name1-(cyclohexanecarbonyl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]pyrrolidine-2-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)C2CCCN2C(=O)C2CCCCC2)cc1C
InChIInChI=1S/C21H31N3O4S/c1-3-29(27,28)23-18-12-11-17(14-15(18)2)22-20(25)19-10-7-13-24(19)21(26)16-8-5-4-6-9-16/h11-12,14,16,19,23H,3-10,13H2,1-2H3,(H,22,25)
InChIKeyJWOYFHBPYITCDC-UHFFFAOYSA-N
XLogP3.27
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[5-(cyclopentanecarbonylamino)-2-methylphenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 131898261
1-(cyclohexanecarbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 55741414
N-(3,4-dimethylphenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 3619605
N-(3-bromophenyl)-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 55741021
ethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
CID 55759244
N-(4-anilinophenyl)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxamide
CID 166197699
2-(cyclopropylmethylamino)-N-[4-(ethylsulfonylamino)-3-methylphenyl]acetamide
CID 119739287
(2S)-1-(cyclohexanecarbonyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide
CID 51951158
(2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 131920868
(2R)-1-(cyclopropanecarbonyl)-N-(1-ethyl-2,3-dihydroindol-6-yl)pyrrolidine-2-carboxamide
CID 95158104
(2S)-N-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 110286201
1-(cyclopropanecarbonyl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 55630523

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexanecarbonyl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(cyclohexanecarbonyl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]pyrrolidine-2-carboxamide (CID 55947181) is 1-(cyclohexanecarbonyl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(cyclohexanecarbonyl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(cyclohexanecarbonyl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]pyrrolidine-2-carboxamide is CCS(=O)(=O)Nc1ccc(NC(=O)C2CCCN2C(=O)C2CCCCC2)cc1C.
What is the InChIKey of 1-(cyclohexanecarbonyl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]pyrrolidine-2-carboxamide?
The InChIKey is JWOYFHBPYITCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-3-29(27,28)23-18-12-11-17(14-15(18)2)22-20(25)19-10-7-13-24(19)21(26)16-8-5-4-6-9-16/h11-12,14,16,19,23H,3-10,13H2,1-2H3,(H,22,25).
What are the key properties of 1-(cyclohexanecarbonyl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]pyrrolidine-2-carboxamide?
1-(cyclohexanecarbonyl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]pyrrolidine-2-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexanecarbonyl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55947181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).