(3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide

C14H18ClFN2O3S — CID 41447116

IUPAC(3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H18ClFN2O3S/c1-2-22(20,21)18-7-3-4-10(9-18)14(19)17-11-5-6-13(16)12(15)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,17,19)/t10-/m0/s1
InChIKeyARYGBDBJMXHSMJ-JTQLQIEISA-N
MW348.83 g/mol
LogP2.48
Rot. Bonds4

About (3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide

(3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide (PubChem CID 41447116) has the molecular formula C14H18ClFN2O3S and a molecular weight of 348.83 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
PubChem CID41447116
Molecular FormulaC14H18ClFN2O3S
Molecular Weight348.83 g/mol
Exact Mass348.07
IUPAC Name(3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H18ClFN2O3S/c1-2-22(20,21)18-7-3-4-10(9-18)14(19)17-11-5-6-13(16)12(15)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,17,19)/t10-/m0/s1
InChIKeyARYGBDBJMXHSMJ-JTQLQIEISA-N
XLogP2.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50810841
(3R)-N-(3-chloro-4-methylphenyl)-1-propylsulfonylpiperidine-3-carboxamide
CID 51941069
ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate
CID 132661881
1-[(4-chlorophenyl)methylsulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 50810945
(3R)-N-(3-chloro-4-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92642191
(3S)-N-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 27896491
(3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 41447084
(3R)-1-ethylsulfonyl-N-naphthalen-2-ylpiperidine-3-carboxamide
CID 95194931
(3S)-1-ethylsulfonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S)-1-ethylsulfonylpiperidine-3-carboxylic acid
CID 167672683
(3R)-N-(4-ethylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447063
N-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43923085
(3S)-N-(3,4-dimethoxyphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447145

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide (CID 41447116) is (3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide is CCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of (3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide?
The InChIKey is ARYGBDBJMXHSMJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18ClFN2O3S/c1-2-22(20,21)18-7-3-4-10(9-18)14(19)17-11-5-6-13(16)12(15)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,17,19)/t10-/m0/s1.
What are the key properties of (3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide?
(3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide has a molecular weight of 348.83 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 41447116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).