(2S,3S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide

C21H25ClFN3O3S — CID 137461048

IUPAC(2S,3S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cccc(Cl)c2)c1F
InChIInChI=1S/C21H25ClFN3O3S/c1-25(2)21(27)26-11-10-18(24-30(3,28)29)19(26)13-15-7-5-9-17(20(15)23)14-6-4-8-16(22)12-14/h4-9,12,18-19,24H,10-11,13H2,1-3H3/t18-,19-/m0/s1
InChIKeyXLOXYVCKGGQJMN-OALUTQOASA-N
MW453.97 g/mol
LogP3.36
Rot. Bonds5

About (2S,3S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide

(2S,3S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide (PubChem CID 137461048) has the molecular formula C21H25ClFN3O3S and a molecular weight of 453.97 g/mol. Its IUPAC name is (2S,3S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
PubChem CID137461048
Molecular FormulaC21H25ClFN3O3S
Molecular Weight453.97 g/mol
Exact Mass453.13
IUPAC Name(2S,3S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cccc(Cl)c2)c1F
InChIInChI=1S/C21H25ClFN3O3S/c1-25(2)21(27)26-11-10-18(24-30(3,28)29)19(26)13-15-7-5-9-17(20(15)23)14-6-4-8-16(22)12-14/h4-9,12,18-19,24H,10-11,13H2,1-3H3/t18-,19-/m0/s1
InChIKeyXLOXYVCKGGQJMN-OALUTQOASA-N
XLogP3.36
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-2-fluorophenyl)-5-[3-(methanesulfonamido)propyl]-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 10367860
[(3R,4S)-3-[(4-chloro-3-fluorophenyl)methyl-methylamino]-4-(4-chlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 46207604
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 46207846
(2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-[(3R)-pyrrolidin-3-yl]-2,5-dihydropyrrole-1-carboxamide
CID 58641335
(2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-pyrrolidin-3-yl-2,5-dihydropyrrole-1-carboxamide
CID 58641448
[(3S,4R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 59312408
[(3R,4S)-3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 59312424
[(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 59312431
[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 59312438
[3-(3,4-Dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67398331
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67398335
[3-(3-Chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67398560

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide?
The IUPAC name of (2S,3S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide (CID 137461048) is (2S,3S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,3S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S,3S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide is CN(C)C(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cccc(Cl)c2)c1F.
What is the InChIKey of (2S,3S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide?
The InChIKey is XLOXYVCKGGQJMN-OALUTQOASA-N. The full InChI is InChI=1S/C21H25ClFN3O3S/c1-25(2)21(27)26-11-10-18(24-30(3,28)29)19(26)13-15-7-5-9-17(20(15)23)14-6-4-8-16(22)12-14/h4-9,12,18-19,24H,10-11,13H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of (2S,3S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide?
(2S,3S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide has a molecular weight of 453.97 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 137461048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).