1-cyclobutyl-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide

C16H22F2N2O2S — CID 97158872

IUPAC1-cyclobutyl-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
SMILESO=S(=O)(CC1CCC1)NC[C@H]1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H22F2N2O2S/c17-15-5-4-14(8-16(15)18)20-7-6-13(10-20)9-19-23(21,22)11-12-2-1-3-12/h4-5,8,12-13,19H,1-3,6-7,9-11H2/t13-/m1/s1
InChIKeyZDZHTBVPFGAGEN-CYBMUJFWSA-N
MW344.43 g/mol
LogP2.51
Rot. Bonds6

About 1-cyclobutyl-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide

1-cyclobutyl-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide (PubChem CID 97158872) has the molecular formula C16H22F2N2O2S and a molecular weight of 344.43 g/mol. Its IUPAC name is 1-cyclobutyl-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1-cyclobutyl-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
PubChem CID97158872
Molecular FormulaC16H22F2N2O2S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Name1-cyclobutyl-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
SMILESO=S(=O)(CC1CCC1)NC[C@H]1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H22F2N2O2S/c17-15-5-4-14(8-16(15)18)20-7-6-13(10-20)9-19-23(21,22)11-12-2-1-3-12/h4-5,8,12-13,19H,1-3,6-7,9-11H2/t13-/m1/s1
InChIKeyZDZHTBVPFGAGEN-CYBMUJFWSA-N
XLogP2.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide
CID 86849113
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-methylthiophene-2-sulfonamide
CID 95259518
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-quinolin-8-ylmethanesulfonamide
CID 86969762
1-(4-chlorophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 110640715
N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]ethanesulfonamide
CID 110640732
3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol
CID 138006399
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110908059
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide
CID 133299090
2-chloro-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]imidazo[1,2-a]pyridine-3-sulfonamide
CID 86849108
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide
CID 95254448
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-prop-2-enylsulfanylacetamide
CID 94812888

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of 1-cyclobutyl-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide (CID 97158872) is 1-cyclobutyl-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for 1-cyclobutyl-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for 1-cyclobutyl-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide is O=S(=O)(CC1CCC1)NC[C@H]1CCN(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-cyclobutyl-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide?
The InChIKey is ZDZHTBVPFGAGEN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22F2N2O2S/c17-15-5-4-14(8-16(15)18)20-7-6-13(10-20)9-19-23(21,22)11-12-2-1-3-12/h4-5,8,12-13,19H,1-3,6-7,9-11H2/t13-/m1/s1.
What are the key properties of 1-cyclobutyl-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide?
1-cyclobutyl-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide has a molecular weight of 344.43 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 97158872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).