N-[(3S)-1-[(1R,2R)-2-(5-fluoro-2-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide

C21H23FN2O3S — CID 176848764

IUPACN-[(3S)-1-[(1R,2R)-2-(5-fluoro-2-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H]2c2cc(F)ccc2-c2ccccc2)C1
InChIInChI=1S/C21H23FN2O3S/c1-28(26,27)23-16-9-10-24(13-16)21(25)20-12-19(20)18-11-15(22)7-8-17(18)14-5-3-2-4-6-14/h2-8,11,16,19-20,23H,9-10,12-13H2,1H3/t16-,19-,20+/m0/s1
InChIKeySHXGSIOHMIQNTG-FFZOFVMBSA-N
MW402.49 g/mol
LogP2.75
Rot. Bonds5

About N-[(3S)-1-[(1R,2R)-2-(5-fluoro-2-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide

N-[(3S)-1-[(1R,2R)-2-(5-fluoro-2-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 176848764) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is N-[(3S)-1-[(1R,2R)-2-(5-fluoro-2-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(1R,2R)-2-(5-fluoro-2-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID176848764
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC NameN-[(3S)-1-[(1R,2R)-2-(5-fluoro-2-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H]2c2cc(F)ccc2-c2ccccc2)C1
InChIInChI=1S/C21H23FN2O3S/c1-28(26,27)23-16-9-10-24(13-16)21(25)20-12-19(20)18-11-15(22)7-8-17(18)14-5-3-2-4-6-14/h2-8,11,16,19-20,23H,9-10,12-13H2,1H3/t16-,19-,20+/m0/s1
InChIKeySHXGSIOHMIQNTG-FFZOFVMBSA-N
XLogP2.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S)-1-[(1S,2S)-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176849179
N-[1-[2-(2-methyl-6-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848561
N-[1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848225
N-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848445
N-[(3R)-1-[(1R,2R)-2-(2-cyclopentylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848875
N-[1-[2-[2-(4-methylphenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848633
N-[(3S)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848935
N-[(3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848939
N-[1-[2-(4-methoxy-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849181
N-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848898
N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848672
N-[(3R)-1-[(1S,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 129425838

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1R,2R)-2-(5-fluoro-2-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S)-1-[(1R,2R)-2-(5-fluoro-2-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide (CID 176848764) is N-[(3S)-1-[(1R,2R)-2-(5-fluoro-2-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S)-1-[(1R,2R)-2-(5-fluoro-2-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S)-1-[(1R,2R)-2-(5-fluoro-2-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H]2c2cc(F)ccc2-c2ccccc2)C1.
What is the InChIKey of N-[(3S)-1-[(1R,2R)-2-(5-fluoro-2-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is SHXGSIOHMIQNTG-FFZOFVMBSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-28(26,27)23-16-9-10-24(13-16)21(25)20-12-19(20)18-11-15(22)7-8-17(18)14-5-3-2-4-6-14/h2-8,11,16,19-20,23H,9-10,12-13H2,1H3/t16-,19-,20+/m0/s1.
What are the key properties of N-[(3S)-1-[(1R,2R)-2-(5-fluoro-2-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(3S)-1-[(1R,2R)-2-(5-fluoro-2-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 402.49 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(1R,2R)-2-(5-fluoro-2-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 176848764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).