N-[(2S,3R)-2-[[3-(5-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide

C22H21ClF4N2O3S — CID 154617353

IUPACN-[(2S,3R)-2-[[3-(5-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cc(Cl)ccc3F)c2F)N(C(=O)C2CC2)CC1(F)F
InChIInChI=1S/C22H21ClF4N2O3S/c1-33(31,32)28-20-18(29(11-22(20,26)27)21(30)12-5-6-12)9-13-3-2-4-15(19(13)25)16-10-14(23)7-8-17(16)24/h2-4,7-8,10,12,18,20,28H,5-6,9,11H2,1H3/t18-,20+/m0/s1
InChIKeyZJIDYRRWQBUNDR-AZUAARDMSA-N
MW504.93 g/mol
LogP4.00
Rot. Bonds6

About N-[(2S,3R)-2-[[3-(5-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide

N-[(2S,3R)-2-[[3-(5-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide (PubChem CID 154617353) has the molecular formula C22H21ClF4N2O3S and a molecular weight of 504.93 g/mol. Its IUPAC name is N-[(2S,3R)-2-[[3-(5-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-[[3-(5-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
PubChem CID154617353
Molecular FormulaC22H21ClF4N2O3S
Molecular Weight504.93 g/mol
Exact Mass504.09
IUPAC NameN-[(2S,3R)-2-[[3-(5-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cc(Cl)ccc3F)c2F)N(C(=O)C2CC2)CC1(F)F
InChIInChI=1S/C22H21ClF4N2O3S/c1-33(31,32)28-20-18(29(11-22(20,26)27)21(30)12-5-6-12)9-13-3-2-4-15(19(13)25)16-10-14(23)7-8-17(16)24/h2-4,7-8,10,12,18,20,28H,5-6,9,11H2,1H3/t18-,20+/m0/s1
InChIKeyZJIDYRRWQBUNDR-AZUAARDMSA-N
XLogP4.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.93
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-N-[1-[(2S)-4-[(3-chlorophenyl)methylsulfonyl]piperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 70337580
N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460654
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460655
N-[1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460656
N-[(2R,3R)-1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460853
N-[(2S,3S)-1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460856
N-[1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460857
N-[(2R,3R)-2-[(3-phenylphenyl)methyl]-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460876
N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460877
N-[2-[(3-phenylphenyl)methyl]-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460878
N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[(3-fluoro-5-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460898
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[(3-fluoro-5-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460899

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-[[3-(5-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3R)-2-[[3-(5-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide (CID 154617353) is N-[(2S,3R)-2-[[3-(5-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3R)-2-[[3-(5-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3R)-2-[[3-(5-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cc(Cl)ccc3F)c2F)N(C(=O)C2CC2)CC1(F)F.
What is the InChIKey of N-[(2S,3R)-2-[[3-(5-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?
The InChIKey is ZJIDYRRWQBUNDR-AZUAARDMSA-N. The full InChI is InChI=1S/C22H21ClF4N2O3S/c1-33(31,32)28-20-18(29(11-22(20,26)27)21(30)12-5-6-12)9-13-3-2-4-15(19(13)25)16-10-14(23)7-8-17(16)24/h2-4,7-8,10,12,18,20,28H,5-6,9,11H2,1H3/t18-,20+/m0/s1.
What are the key properties of N-[(2S,3R)-2-[[3-(5-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3R)-2-[[3-(5-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide has a molecular weight of 504.93 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-[[3-(5-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 154617353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).