(3S)-N-(3-cyanophenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide

C21H23N3O4S — CID 125047723

IUPAC(3S)-N-(3-cyanophenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)cc1
InChIInChI=1S/C21H23N3O4S/c1-2-28-19-8-10-20(11-9-19)29(26,27)24-12-4-6-17(15-24)21(25)23-18-7-3-5-16(13-18)14-22/h3,5,7-11,13,17H,2,4,6,12,15H2,1H3,(H,23,25)/t17-/m0/s1
InChIKeyCIGCRMKUHZVAMG-KRWDZBQOSA-N
MW413.50 g/mol
LogP3.00
Rot. Bonds6

About (3S)-N-(3-cyanophenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-(3-cyanophenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 125047723) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (3S)-N-(3-cyanophenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-cyanophenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID125047723
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(3S)-N-(3-cyanophenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)cc1
InChIInChI=1S/C21H23N3O4S/c1-2-28-19-8-10-20(11-9-19)29(26,27)24-12-4-6-17(15-24)21(25)23-18-7-3-5-16(13-18)14-22/h3,5,7-11,13,17H,2,4,6,12,15H2,1H3,(H,23,25)/t17-/m0/s1
InChIKeyCIGCRMKUHZVAMG-KRWDZBQOSA-N
XLogP3.00
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 51219116
(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3-cyanophenyl)piperidine-3-carboxamide
CID 125047728
(3R)-1-(4-bromophenyl)sulfonyl-N-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 41302469
1-(4-ethoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 2986012
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
CID 125046922
1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 43874935
N-(3-cyanophenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133163619
N-(3-cyanophenyl)-1-methylpiperidine-3-carboxamide
CID 110864808
N-(3-cyanophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 110335753
1-(4-ethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide
CID 132682302
N-(4-cyanophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43889711
(3R)-N-(3-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078458

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-cyanophenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-cyanophenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 125047723) is (3S)-N-(3-cyanophenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-cyanophenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-cyanophenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide is CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)cc1.
What is the InChIKey of (3S)-N-(3-cyanophenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is CIGCRMKUHZVAMG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-2-28-19-8-10-20(11-9-19)29(26,27)24-12-4-6-17(15-24)21(25)23-18-7-3-5-16(13-18)14-22/h3,5,7-11,13,17H,2,4,6,12,15H2,1H3,(H,23,25)/t17-/m0/s1.
What are the key properties of (3S)-N-(3-cyanophenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-(3-cyanophenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-cyanophenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 125047723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).