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

C22H25FN2O3S — CID 176848858

IUPACN-[(3S)-1-[(1S,2S)-2-fluoro-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)[C@@H]2C[C@@]2(F)c2ccccc2-c2ccccc2)C1
InChIInChI=1S/C22H25FN2O3S/c1-29(27,28)24-17-10-7-13-25(15-17)21(26)20-14-22(20,23)19-12-6-5-11-18(19)16-8-3-2-4-9-16/h2-6,8-9,11-12,17,20,24H,7,10,13-15H2,1H3/t17-,20-,22+/m0/s1
InChIKeyJRRCHBGLONCVFH-RBDMOPTHSA-N
MW416.52 g/mol
LogP3.08
Rot. Bonds5

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

N-[(3S)-1-[(1S,2S)-2-fluoro-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide (PubChem CID 176848858) has the molecular formula C22H25FN2O3S and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[(3S)-1-[(1S,2S)-2-fluoro-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(1S,2S)-2-fluoro-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
PubChem CID176848858
Molecular FormulaC22H25FN2O3S
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC NameN-[(3S)-1-[(1S,2S)-2-fluoro-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)[C@@H]2C[C@@]2(F)c2ccccc2-c2ccccc2)C1
InChIInChI=1S/C22H25FN2O3S/c1-29(27,28)24-17-10-7-13-25(15-17)21(26)20-14-22(20,23)19-12-6-5-11-18(19)16-8-3-2-4-9-16/h2-6,8-9,11-12,17,20,24H,7,10,13-15H2,1H3/t17-,20-,22+/m0/s1
InChIKeyJRRCHBGLONCVFH-RBDMOPTHSA-N
XLogP3.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1S,2S)-2-fluoro-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S)-1-[(1S,2S)-2-fluoro-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide (CID 176848858) is N-[(3S)-1-[(1S,2S)-2-fluoro-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S)-1-[(1S,2S)-2-fluoro-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S)-1-[(1S,2S)-2-fluoro-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN(C(=O)[C@@H]2C[C@@]2(F)c2ccccc2-c2ccccc2)C1.
What is the InChIKey of N-[(3S)-1-[(1S,2S)-2-fluoro-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is JRRCHBGLONCVFH-RBDMOPTHSA-N. The full InChI is InChI=1S/C22H25FN2O3S/c1-29(27,28)24-17-10-7-13-25(15-17)21(26)20-14-22(20,23)19-12-6-5-11-18(19)16-8-3-2-4-9-16/h2-6,8-9,11-12,17,20,24H,7,10,13-15H2,1H3/t17-,20-,22+/m0/s1.
What are the key properties of N-[(3S)-1-[(1S,2S)-2-fluoro-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide?
N-[(3S)-1-[(1S,2S)-2-fluoro-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 416.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(1S,2S)-2-fluoro-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 176848858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).