(2S)-N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide

C16H20ClFN2O4S — CID 124864609

IUPAC(2S)-N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)C(=O)N1CCC[C@H]1C(=O)NS(=O)(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H20ClFN2O4S/c1-10(2)16(22)20-7-3-4-14(20)15(21)19-25(23,24)9-11-5-6-12(17)13(18)8-11/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyZHVQHDNDRKLPNV-AWEZNQCLSA-N
MW390.86 g/mol
LogP2.07
Rot. Bonds5

About (2S)-N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide

(2S)-N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 124864609) has the molecular formula C16H20ClFN2O4S and a molecular weight of 390.86 g/mol. Its IUPAC name is (2S)-N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
PubChem CID124864609
Molecular FormulaC16H20ClFN2O4S
Molecular Weight390.86 g/mol
Exact Mass390.08
IUPAC Name(2S)-N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)C(=O)N1CCC[C@H]1C(=O)NS(=O)(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H20ClFN2O4S/c1-10(2)16(22)20-7-3-4-14(20)15(21)19-25(23,24)9-11-5-6-12(17)13(18)8-11/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyZHVQHDNDRKLPNV-AWEZNQCLSA-N
XLogP2.07
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.86
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 26642769
1-{1-[(4-Chlorophenyl)methanesulfonyl]-4-fluoropyrrolidine-2-carbonyl}piperidine
CID 110876180
(2S)-2-[(4-chlorophenyl)methylsulfonylamino]-3-cyclohexyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]propanamide
CID 137653744
(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methylpropyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
CID 71454381
(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
CID 71457937
(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-2-propan-2-yl-1,2-thiazolidine-3-carboxamide
CID 71463308
1-[1-(3-Chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 42925939
N-[(3R*,4S*)-1-acetyl-4-isopropyl-3-pyrrolidinyl]-1-(3-chlorophenyl)methanesulfonamide
CID 72875663
2-(2-Chloro-6-fluorophenyl)-N-{4-[(dimethylamino)methyl]-1-methanesulfonylpyrrolidin-3-YL}acetamide
CID 91910999
3-{4-[(2-Chloro-4-fluorophenyl)methanesulfonyl]piperazin-1-YL}-1-(3-methylbutyl)pyrrolidin-2-one
CID 91913101
[(2S,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 110876181
[(2S,4S)-1-[(3-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 110876182

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (CID 124864609) is (2S)-N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide is CC(C)C(=O)N1CCC[C@H]1C(=O)NS(=O)(=O)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of (2S)-N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is ZHVQHDNDRKLPNV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20ClFN2O4S/c1-10(2)16(22)20-7-3-4-14(20)15(21)19-25(23,24)9-11-5-6-12(17)13(18)8-11/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,19,21)/t14-/m0/s1.
What are the key properties of (2S)-N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
(2S)-N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 390.86 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 124864609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).