(2S)-N-cyclohexyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,5-dihydropyrrole-2-carboxamide

C18H21F3N2O3S — CID 46960173

IUPAC(2S)-N-cyclohexyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,5-dihydropyrrole-2-carboxamide
SMILESO=C(NC1CCCCC1)[C@@H]1C=CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N2O3S/c19-18(20,21)13-8-10-15(11-9-13)27(25,26)23-12-4-7-16(23)17(24)22-14-5-2-1-3-6-14/h4,7-11,14,16H,1-3,5-6,12H2,(H,22,24)/t16-/m0/s1
InChIKeyBVMYGDZBNVIDGZ-INIZCTEOSA-N
MW402.44 g/mol
LogP3.08
Rot. Bonds4

About (2S)-N-cyclohexyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,5-dihydropyrrole-2-carboxamide

(2S)-N-cyclohexyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,5-dihydropyrrole-2-carboxamide (PubChem CID 46960173) has the molecular formula C18H21F3N2O3S and a molecular weight of 402.44 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,5-dihydropyrrole-2-carboxamide
PubChem CID46960173
Molecular FormulaC18H21F3N2O3S
Molecular Weight402.44 g/mol
Exact Mass402.12
IUPAC Name(2S)-N-cyclohexyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,5-dihydropyrrole-2-carboxamide
SMILESO=C(NC1CCCCC1)[C@@H]1C=CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N2O3S/c19-18(20,21)13-8-10-15(11-9-13)27(25,26)23-12-4-7-16(23)17(24)22-14-5-2-1-3-6-14/h4,7-11,14,16H,1-3,5-6,12H2,(H,22,24)/t16-/m0/s1
InChIKeyBVMYGDZBNVIDGZ-INIZCTEOSA-N
XLogP3.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]amino}pentanamide
CID 10238903
1-(4-Fluoro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid 4-methyl-benzylamide
CID 3219590
2-Amino-N-[2-(4-sulfamoyl-phenyl)-ethyl]-acetamide
CID 10848746
[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone
CID 44570763
N~1~-cyclopropyl-N~2~-[(4-methylphenyl)sulfonyl]glycinamide
CID 894343
N-cyclohexyl-3-{4-[(isobutylamino)sulfonyl]phenyl}propanamide
CID 1210859
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 2129437
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-azepan-1-ylacetamide
CID 2500491
N-cyclopropyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 2560197
N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-phenylacetamide
CID 2569005
2-piperidin-1-yl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2697426
N-allyl-1-[(4-methylphenyl)sulfonyl]-5-oxoprolinamide
CID 2956482

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,5-dihydropyrrole-2-carboxamide?
The IUPAC name of (2S)-N-cyclohexyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,5-dihydropyrrole-2-carboxamide (CID 46960173) is (2S)-N-cyclohexyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,5-dihydropyrrole-2-carboxamide.
What is the SMILES notation for (2S)-N-cyclohexyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,5-dihydropyrrole-2-carboxamide?
The canonical SMILES for (2S)-N-cyclohexyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,5-dihydropyrrole-2-carboxamide is O=C(NC1CCCCC1)[C@@H]1C=CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,5-dihydropyrrole-2-carboxamide?
The InChIKey is BVMYGDZBNVIDGZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21F3N2O3S/c19-18(20,21)13-8-10-15(11-9-13)27(25,26)23-12-4-7-16(23)17(24)22-14-5-2-1-3-6-14/h4,7-11,14,16H,1-3,5-6,12H2,(H,22,24)/t16-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,5-dihydropyrrole-2-carboxamide?
(2S)-N-cyclohexyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 402.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 46960173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).