2,3-difluoro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide

C23H28F2N2O3S — CID 11224732

IUPAC2,3-difluoro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(c2ccccc2)([C@H](C)NC(=O)c2cccc(F)c2F)CC1
InChIInChI=1S/C23H28F2N2O3S/c1-3-16-31(29,30)27-14-12-23(13-15-27,18-8-5-4-6-9-18)17(2)26-22(28)19-10-7-11-20(24)21(19)25/h4-11,17H,3,12-16H2,1-2H3,(H,26,28)/t17-/m0/s1
InChIKeyLHIAHAQHRVQNJR-KRWDZBQOSA-N
MW450.55 g/mol
LogP3.86
Rot. Bonds7

About 2,3-difluoro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide

2,3-difluoro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide (PubChem CID 11224732) has the molecular formula C23H28F2N2O3S and a molecular weight of 450.55 g/mol. Its IUPAC name is 2,3-difluoro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,3-difluoro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide
PubChem CID11224732
Molecular FormulaC23H28F2N2O3S
Molecular Weight450.55 g/mol
Exact Mass450.18
IUPAC Name2,3-difluoro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(c2ccccc2)([C@H](C)NC(=O)c2cccc(F)c2F)CC1
InChIInChI=1S/C23H28F2N2O3S/c1-3-16-31(29,30)27-14-12-23(13-15-27,18-8-5-4-6-9-18)17(2)26-22(28)19-10-7-11-20(24)21(19)25/h4-11,17H,3,12-16H2,1-2H3,(H,26,28)/t17-/m0/s1
InChIKeyLHIAHAQHRVQNJR-KRWDZBQOSA-N
XLogP3.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide?
The IUPAC name of 2,3-difluoro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide (CID 11224732) is 2,3-difluoro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide.
What is the SMILES notation for 2,3-difluoro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide?
The canonical SMILES for 2,3-difluoro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide is CCCS(=O)(=O)N1CCC(c2ccccc2)([C@H](C)NC(=O)c2cccc(F)c2F)CC1.
What is the InChIKey of 2,3-difluoro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide?
The InChIKey is LHIAHAQHRVQNJR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28F2N2O3S/c1-3-16-31(29,30)27-14-12-23(13-15-27,18-8-5-4-6-9-18)17(2)26-22(28)19-10-7-11-20(24)21(19)25/h4-11,17H,3,12-16H2,1-2H3,(H,26,28)/t17-/m0/s1.
What are the key properties of 2,3-difluoro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide?
2,3-difluoro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide has a molecular weight of 450.55 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide is sourced from PubChem (CID 11224732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).