N-[(2S,3R)-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide

C12H15ClF2N2O2S — CID 154617084

IUPACN-[(2S,3R)-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(Cl)c2)NCC1(F)F
InChIInChI=1S/C12H15ClF2N2O2S/c1-20(18,19)17-11-10(16-7-12(11,14)15)6-8-3-2-4-9(13)5-8/h2-5,10-11,16-17H,6-7H2,1H3/t10-,11+/m0/s1
InChIKeyFZDVYLGNCDNVCW-WDEREUQCSA-N
MW324.78 g/mol
LogP1.41
Rot. Bonds4

About N-[(2S,3R)-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide

N-[(2S,3R)-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide (PubChem CID 154617084) has the molecular formula C12H15ClF2N2O2S and a molecular weight of 324.78 g/mol. Its IUPAC name is N-[(2S,3R)-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
PubChem CID154617084
Molecular FormulaC12H15ClF2N2O2S
Molecular Weight324.78 g/mol
Exact Mass324.05
IUPAC NameN-[(2S,3R)-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(Cl)c2)NCC1(F)F
InChIInChI=1S/C12H15ClF2N2O2S/c1-20(18,19)17-11-10(16-7-12(11,14)15)6-8-3-2-4-9(13)5-8/h2-5,10-11,16-17H,6-7H2,1H3/t10-,11+/m0/s1
InChIKeyFZDVYLGNCDNVCW-WDEREUQCSA-N
XLogP1.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.78
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-chlorophenyl)methyl]-3,3-difluoropiperidine
CID 84705382
N-chloro-1-(3-chlorophenyl)methanesulfonamide
CID 133063629
1-(3-chlorophenyl)-N-[[(2R)-pyrrolidin-2-yl]methyl]methanesulfonamide
CID 122557133
cis-methyl (1R,3S)-1-[(3-chlorophenyl)methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
CID 171504734
N-[2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
CID 137461974
3-[(3-chlorophenyl)methyl]-2,2-dimethylpyrrolidine
CID 83823135
(3-chlorophenyl)methanesulfonyl chloride
CID 2757802
1-(3-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]methanesulfonamide
CID 92671846
N-[2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461238
3-[(3-chlorophenyl)methyl]-7-methyl-1,3-dihydroindol-2-one
CID 43912430
3-chloro-N-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]aniline
CID 66773665
3-[(3-chlorophenyl)methyl]thiomorpholine
CID 82288156

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3R)-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide (CID 154617084) is N-[(2S,3R)-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3R)-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3R)-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(Cl)c2)NCC1(F)F.
What is the InChIKey of N-[(2S,3R)-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?
The InChIKey is FZDVYLGNCDNVCW-WDEREUQCSA-N. The full InChI is InChI=1S/C12H15ClF2N2O2S/c1-20(18,19)17-11-10(16-7-12(11,14)15)6-8-3-2-4-9(13)5-8/h2-5,10-11,16-17H,6-7H2,1H3/t10-,11+/m0/s1.
What are the key properties of N-[(2S,3R)-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3R)-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide has a molecular weight of 324.78 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 154617084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).