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

C23H27FN2O3S — CID 137462085

IUPACN-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(C(=O)C2CCC2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C23H27FN2O3S/c1-30(28,29)25-21-11-12-26(23(27)17-6-3-7-17)22(21)14-16-5-2-8-18(13-16)19-9-4-10-20(24)15-19/h2,4-5,8-10,13,15,17,21-22,25H,3,6-7,11-12,14H2,1H3/t21-,22-/m0/s1
InChIKeyFHACGKHHESOCQO-VXKWHMMOSA-N
MW430.55 g/mol
LogP3.35
Rot. Bonds6

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

N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137462085) has the molecular formula C23H27FN2O3S and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID137462085
Molecular FormulaC23H27FN2O3S
Molecular Weight430.55 g/mol
Exact Mass430.17
IUPAC NameN-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(C(=O)C2CCC2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C23H27FN2O3S/c1-30(28,29)25-21-11-12-26(23(27)17-6-3-7-17)22(21)14-16-5-2-8-18(13-16)19-9-4-10-20(24)15-19/h2,4-5,8-10,13,15,17,21-22,25H,3,6-7,11-12,14H2,1H3/t21-,22-/m0/s1
InChIKeyFHACGKHHESOCQO-VXKWHMMOSA-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 ≤ 500430.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461267
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461662
N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137469778
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
CID 146297644
(2S,3S)-N-ethyl-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxamide
CID 137461333
N-[(2R,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461386
[(2R,3R)-3-amino-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclobutylmethanone
CID 156533967
N-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137462102
N-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide
CID 137469770
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide
CID 156533969
N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-propanoylpyrrolidin-3-yl]methanesulfonamide
CID 137461172
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
CID 146297629

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide (CID 137462085) is N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCN(C(=O)C2CCC2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1.
What is the InChIKey of N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is FHACGKHHESOCQO-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H27FN2O3S/c1-30(28,29)25-21-11-12-26(23(27)17-6-3-7-17)22(21)14-16-5-2-8-18(13-16)19-9-4-10-20(24)15-19/h2,4-5,8-10,13,15,17,21-22,25H,3,6-7,11-12,14H2,1H3/t21-,22-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 430.55 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)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137462085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).