1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

C20H20ClF3N2O3S — CID 50808749

IUPAC1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C20H20ClF3N2O3S/c21-18-9-8-16(11-17(18)20(22,23)24)25-19(27)15-7-4-10-26(12-15)30(28,29)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15H,4,7,10,12-13H2,(H,25,27)
InChIKeyQFYJMERWCKOGPP-UHFFFAOYSA-N
MW460.91 g/mol
LogP4.54
Rot. Bonds5

About 1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (PubChem CID 50808749) has the molecular formula C20H20ClF3N2O3S and a molecular weight of 460.91 g/mol. Its IUPAC name is 1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
PubChem CID50808749
Molecular FormulaC20H20ClF3N2O3S
Molecular Weight460.91 g/mol
Exact Mass460.08
IUPAC Name1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C20H20ClF3N2O3S/c21-18-9-8-16(11-17(18)20(22,23)24)25-19(27)15-7-4-10-26(12-15)30(28,29)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15H,4,7,10,12-13H2,(H,25,27)
InChIKeyQFYJMERWCKOGPP-UHFFFAOYSA-N
XLogP4.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)methylsulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 50810945
(3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide
CID 92641267
(3R)-1-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 1444987
N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50810841
1-[(2-chlorophenyl)methylsulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 92642504
(3R)-N-(3-chloro-4-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92642191
(3S)-N-(3-chlorophenyl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641906
(3R)-1-benzylsulfonyl-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide
CID 92641334
(3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 92641388
(3S)-1-benzylsulfonyl-N'-(cyclopropanecarbonyl)piperidine-3-carbohydrazide
CID 1444999
(3S)-1-(benzenesulfonyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 28550024
(3S)-N-(3-fluorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92642216

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (CID 50808749) is 1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCCN(S(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of 1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is QFYJMERWCKOGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O3S/c21-18-9-8-16(11-17(18)20(22,23)24)25-19(27)15-7-4-10-26(12-15)30(28,29)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15H,4,7,10,12-13H2,(H,25,27).
What are the key properties of 1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 460.91 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 50808749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).