(2S,3S)-3-(dimethylsulfamoylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide

C22H29FN4O3S — CID 137461057

IUPAC(2S,3S)-3-(dimethylsulfamoylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1CC[C@H](NS(=O)(=O)N(C)C)[C@@H]1Cc1cccc(-c2ccccc2)c1F
InChIInChI=1S/C22H29FN4O3S/c1-25(2)22(28)27-14-13-19(24-31(29,30)26(3)4)20(27)15-17-11-8-12-18(21(17)23)16-9-6-5-7-10-16/h5-12,19-20,24H,13-15H2,1-4H3/t19-,20-/m0/s1
InChIKeyXGKYZKLAPRZXDB-PMACEKPBSA-N
MW448.56 g/mol
LogP2.56
Rot. Bonds6

About (2S,3S)-3-(dimethylsulfamoylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide

(2S,3S)-3-(dimethylsulfamoylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide (PubChem CID 137461057) has the molecular formula C22H29FN4O3S and a molecular weight of 448.56 g/mol. Its IUPAC name is (2S,3S)-3-(dimethylsulfamoylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-(dimethylsulfamoylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide
PubChem CID137461057
Molecular FormulaC22H29FN4O3S
Molecular Weight448.56 g/mol
Exact Mass448.19
IUPAC Name(2S,3S)-3-(dimethylsulfamoylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1CC[C@H](NS(=O)(=O)N(C)C)[C@@H]1Cc1cccc(-c2ccccc2)c1F
InChIInChI=1S/C22H29FN4O3S/c1-25(2)22(28)27-14-13-19(24-31(29,30)26(3)4)20(27)15-17-11-8-12-18(21(17)23)16-9-6-5-7-10-16/h5-12,19-20,24H,13-15H2,1-4H3/t19-,20-/m0/s1
InChIKeyXGKYZKLAPRZXDB-PMACEKPBSA-N
XLogP2.56
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 50747168
[(3R,4S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 52946937
4-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 53098498
N-(4-fluorobenzyl)-4-[3-(3-methylbenzyl)-2-oxo-1-imidazolidinyl]tetrahydro-1(2H)-pyridinecarboxamide
CID 53098688
N-(3-(3-fluorophenyl)-2-(2-oxoimidazolidin-1-yl)propyl)methanesulfonamide
CID 71784664
1-{1-[(Dimethylsulfamoyl)amino]-3-(3-fluorophenyl)propan-2-YL}imidazolidin-2-one
CID 71784667
N-(3-(3-fluorophenyl)-2-(2-oxoimidazolidin-1-yl)propyl)butane-1-sulfonamide
CID 71784668
N-ethyl-3-[3-(3-fluorophenyl)propylcarbamoylamino]pyrrolidine-1-carboxamide
CID 71850768
3-[2-(2,4-dimethylphenyl)ethylcarbamoylamino]-N-ethylpyrrolidine-1-carboxamide
CID 71917879
N-ethyl-3-[2-(3-methylphenyl)ethylcarbamoylamino]pyrrolidine-1-carboxamide
CID 71918175
(3S*,4R*)-3-{[(dimethylamino)sulfonyl]amino}-4-isopropyl-N-(2-phenylethyl)pyrrolidine-1-carboxamide
CID 72905741
3-[2-(3,5-difluorophenyl)ethylcarbamoylamino]-N-ethylpyrrolidine-1-carboxamide
CID 75381106

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(dimethylsulfamoylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide?
The IUPAC name of (2S,3S)-3-(dimethylsulfamoylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide (CID 137461057) is (2S,3S)-3-(dimethylsulfamoylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,3S)-3-(dimethylsulfamoylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S,3S)-3-(dimethylsulfamoylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide is CN(C)C(=O)N1CC[C@H](NS(=O)(=O)N(C)C)[C@@H]1Cc1cccc(-c2ccccc2)c1F.
What is the InChIKey of (2S,3S)-3-(dimethylsulfamoylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide?
The InChIKey is XGKYZKLAPRZXDB-PMACEKPBSA-N. The full InChI is InChI=1S/C22H29FN4O3S/c1-25(2)22(28)27-14-13-19(24-31(29,30)26(3)4)20(27)15-17-11-8-12-18(21(17)23)16-9-6-5-7-10-16/h5-12,19-20,24H,13-15H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-3-(dimethylsulfamoylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide?
(2S,3S)-3-(dimethylsulfamoylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide has a molecular weight of 448.56 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(dimethylsulfamoylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 137461057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).