N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide

C22H26F2N2O3S — CID 137461108

IUPACN-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)C(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cccc(F)c2F)c1
InChIInChI=1S/C22H26F2N2O3S/c1-14(2)22(27)26-11-10-19(25-30(3,28)29)20(26)13-15-6-4-7-16(12-15)17-8-5-9-18(23)21(17)24/h4-9,12,14,19-20,25H,10-11,13H2,1-3H3/t19-,20-/m0/s1
InChIKeyOALPSGSWMMKFBV-PMACEKPBSA-N
MW436.52 g/mol
LogP3.35
Rot. Bonds6

About N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide

N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137461108) has the molecular formula C22H26F2N2O3S and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID137461108
Molecular FormulaC22H26F2N2O3S
Molecular Weight436.52 g/mol
Exact Mass436.16
IUPAC NameN-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)C(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cccc(F)c2F)c1
InChIInChI=1S/C22H26F2N2O3S/c1-14(2)22(27)26-11-10-19(25-30(3,28)29)20(26)13-15-6-4-7-16(12-15)17-8-5-9-18(23)21(17)24/h4-9,12,14,19-20,25H,10-11,13H2,1-3H3/t19-,20-/m0/s1
InChIKeyOALPSGSWMMKFBV-PMACEKPBSA-N
XLogP3.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[3-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461642
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461267
N-[(2R,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461386
N-[1-(2-methylbutanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461609
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137462085
N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-propanoylpyrrolidin-3-yl]methanesulfonamide
CID 137461172
N-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide
CID 137462211
N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137469778
N-[(2S,3S)-1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460945
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461662
methyl 3-(methanesulfonamido)-2-[[3-(2-methylphenyl)phenyl]methyl]piperidine-1-carboxylate
CID 137462140
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
CID 146297644

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide (CID 137461108) is N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide is CC(C)C(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cccc(F)c2F)c1.
What is the InChIKey of N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is OALPSGSWMMKFBV-PMACEKPBSA-N. The full InChI is InChI=1S/C22H26F2N2O3S/c1-14(2)22(27)26-11-10-19(25-30(3,28)29)20(26)13-15-6-4-7-16(12-15)17-8-5-9-18(23)21(17)24/h4-9,12,14,19-20,25H,10-11,13H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 436.52 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137461108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).