(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3-cyanophenyl)piperidine-3-carboxamide

C21H22ClN3O4S — CID 125047728

IUPAC(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3-cyanophenyl)piperidine-3-carboxamide
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C#N)c2)C1
InChIInChI=1S/C21H22ClN3O4S/c1-2-29-19-9-8-17(22)12-20(19)30(27,28)25-10-4-6-16(14-25)21(26)24-18-7-3-5-15(11-18)13-23/h3,5,7-9,11-12,16H,2,4,6,10,14H2,1H3,(H,24,26)/t16-/m0/s1
InChIKeyCOAAXOXTNBCLDI-INIZCTEOSA-N
MW447.94 g/mol
LogP3.65
Rot. Bonds6

About (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3-cyanophenyl)piperidine-3-carboxamide

(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3-cyanophenyl)piperidine-3-carboxamide (PubChem CID 125047728) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3-cyanophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3-cyanophenyl)piperidine-3-carboxamide
PubChem CID125047728
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3-cyanophenyl)piperidine-3-carboxamide
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C#N)c2)C1
InChIInChI=1S/C21H22ClN3O4S/c1-2-29-19-9-8-17(22)12-20(19)30(27,28)25-10-4-6-16(14-25)21(26)24-18-7-3-5-15(11-18)13-23/h3,5,7-9,11-12,16H,2,4,6,10,14H2,1H3,(H,24,26)/t16-/m0/s1
InChIKeyCOAAXOXTNBCLDI-INIZCTEOSA-N
XLogP3.65
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 28550676
(3S)-N-(3-cyanophenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 125047723
(3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 9003807
N-(3-cyanophenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133163619
(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-3-carboxamide
CID 137168988
(3S)-N-[(2R)-butan-2-yl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 9003818
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-phenylpiperidine-3-carboxamide
CID 2986070
N-(3-cyanophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 51219116
N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133155315
(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 100796094
N-(3-acetylphenyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
CID 2981126
(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(2S)-1-methoxypropan-2-yl]piperidine-3-carboxamide
CID 9003840

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3-cyanophenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3-cyanophenyl)piperidine-3-carboxamide (CID 125047728) is (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3-cyanophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3-cyanophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3-cyanophenyl)piperidine-3-carboxamide is CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C#N)c2)C1.
What is the InChIKey of (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3-cyanophenyl)piperidine-3-carboxamide?
The InChIKey is COAAXOXTNBCLDI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-2-29-19-9-8-17(22)12-20(19)30(27,28)25-10-4-6-16(14-25)21(26)24-18-7-3-5-15(11-18)13-23/h3,5,7-9,11-12,16H,2,4,6,10,14H2,1H3,(H,24,26)/t16-/m0/s1.
What are the key properties of (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3-cyanophenyl)piperidine-3-carboxamide?
(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3-cyanophenyl)piperidine-3-carboxamide has a molecular weight of 447.94 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3-cyanophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 125047728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).