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

C24H31FN2O3S — CID 154967978

IUPACN-[(2S,3S)-1-(cyclobutylmethyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide
SMILESCOCS(=O)(=O)N[C@H]1CCN(CC2CCC2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C24H31FN2O3S/c1-30-17-31(28,29)26-23-11-12-27(16-18-5-2-6-18)24(23)14-19-7-3-8-20(13-19)21-9-4-10-22(25)15-21/h3-4,7-10,13,15,18,23-24,26H,2,5-6,11-12,14,16-17H2,1H3/t23-,24-/m0/s1
InChIKeyUCCWWZBXYQOLFF-ZEQRLZLVSA-N
MW446.59 g/mol
LogP3.80
Rot. Bonds9

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

N-[(2S,3S)-1-(cyclobutylmethyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide (PubChem CID 154967978) has the molecular formula C24H31FN2O3S and a molecular weight of 446.59 g/mol. Its IUPAC name is N-[(2S,3S)-1-(cyclobutylmethyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(cyclobutylmethyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide
PubChem CID154967978
Molecular FormulaC24H31FN2O3S
Molecular Weight446.59 g/mol
Exact Mass446.20
IUPAC NameN-[(2S,3S)-1-(cyclobutylmethyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide
SMILESCOCS(=O)(=O)N[C@H]1CCN(CC2CCC2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C24H31FN2O3S/c1-30-17-31(28,29)26-23-11-12-27(16-18-5-2-6-18)24(23)14-19-7-3-8-20(13-19)21-9-4-10-22(25)15-21/h3-4,7-10,13,15,18,23-24,26H,2,5-6,11-12,14,16-17H2,1H3/t23-,24-/m0/s1
InChIKeyUCCWWZBXYQOLFF-ZEQRLZLVSA-N
XLogP3.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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]methanesulfonamide
CID 137462085
N-[2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropyl)pyrrolidin-3-yl]methanesulfonamide
CID 154968087
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461662
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-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-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137461254
N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137469778
methyl 2-[(3-fluorophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137469744
N-[(2R,3R)-1-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
CID 125259402
N-[(2R,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461386

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(cyclobutylmethyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide?
The IUPAC name of N-[(2S,3S)-1-(cyclobutylmethyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide (CID 154967978) is N-[(2S,3S)-1-(cyclobutylmethyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-1-(cyclobutylmethyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide?
The canonical SMILES for N-[(2S,3S)-1-(cyclobutylmethyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide is COCS(=O)(=O)N[C@H]1CCN(CC2CCC2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1.
What is the InChIKey of N-[(2S,3S)-1-(cyclobutylmethyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide?
The InChIKey is UCCWWZBXYQOLFF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H31FN2O3S/c1-30-17-31(28,29)26-23-11-12-27(16-18-5-2-6-18)24(23)14-19-7-3-8-20(13-19)21-9-4-10-22(25)15-21/h3-4,7-10,13,15,18,23-24,26H,2,5-6,11-12,14,16-17H2,1H3/t23-,24-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(cyclobutylmethyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide?
N-[(2S,3S)-1-(cyclobutylmethyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide has a molecular weight of 446.59 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(cyclobutylmethyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide is sourced from PubChem (CID 154967978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).