(2S)-N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C18H18ClFN2O3S — CID 26642769

IUPAC(2S)-N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H18ClFN2O3S/c19-14-5-3-13(4-6-14)12-21-18(23)17-2-1-11-22(17)26(24,25)16-9-7-15(20)8-10-16/h3-10,17H,1-2,11-12H2,(H,21,23)/t17-/m0/s1
InChIKeyKHCMGMZHKZFVBB-KRWDZBQOSA-N
MW396.87 g/mol
LogP2.95
Rot. Bonds5

About (2S)-N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 26642769) has the molecular formula C18H18ClFN2O3S and a molecular weight of 396.87 g/mol. Its IUPAC name is (2S)-N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID26642769
Molecular FormulaC18H18ClFN2O3S
Molecular Weight396.87 g/mol
Exact Mass396.07
IUPAC Name(2S)-N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H18ClFN2O3S/c19-14-5-3-13(4-6-14)12-21-18(23)17-2-1-11-22(17)26(24,25)16-9-7-15(20)8-10-16/h3-10,17H,1-2,11-12H2,(H,21,23)/t17-/m0/s1
InChIKeyKHCMGMZHKZFVBB-KRWDZBQOSA-N
XLogP2.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(Benzylsulfonyl)glycyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide
CID 56947159
N-(Benzylsulfonyl)-D-Valyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide
CID 56947161
N-(Benzylsulfonyl)-D-Leucyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide
CID 57411954
N-(Benzylsulfonyl)-D-Alanyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide
CID 56947160
1-(4-Fluoro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid 4-methyl-benzylamide
CID 3219590
hydroxamate deriv. B9
CID 23645795
N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 2127096
(2R)-2-[(4-chlorophenyl)sulfonyl-[(3,4-difluorophenyl)methyl]amino]-4-methylpentanamide
CID 71453379
(2R)-2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-4-methylpentanamide
CID 71455080
(2R)-2-[(4-chlorophenyl)sulfonyl-[(3,5-difluorophenyl)methyl]amino]-4-methylpentanamide
CID 71456884
(2R)-2-[benzyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide
CID 71458731
(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-methylpentanamide
CID 71460557

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 26642769) is (2S)-N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1ccc(Cl)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is KHCMGMZHKZFVBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18ClFN2O3S/c19-14-5-3-13(4-6-14)12-21-18(23)17-2-1-11-22(17)26(24,25)16-9-7-15(20)8-10-16/h3-10,17H,1-2,11-12H2,(H,21,23)/t17-/m0/s1.
What are the key properties of (2S)-N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 396.87 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 26642769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).