1-(2-cyanophenyl)sulfonyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]piperidine-4-carboxamide

C25H31N3O3S — CID 46628179

IUPAC1-(2-cyanophenyl)sulfonyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]piperidine-4-carboxamide
SMILESCC(C)Cc1ccc(C(C)NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1
InChIInChI=1S/C25H31N3O3S/c1-18(2)16-20-8-10-21(11-9-20)19(3)27-25(29)22-12-14-28(15-13-22)32(30,31)24-7-5-4-6-23(24)17-26/h4-11,18-19,22H,12-16H2,1-3H3,(H,27,29)
InChIKeyKOYQJXFMWBCTJE-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.03
Rot. Bonds7

About 1-(2-cyanophenyl)sulfonyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]piperidine-4-carboxamide

1-(2-cyanophenyl)sulfonyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 46628179) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 1-(2-cyanophenyl)sulfonyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanophenyl)sulfonyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]piperidine-4-carboxamide
PubChem CID46628179
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name1-(2-cyanophenyl)sulfonyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]piperidine-4-carboxamide
SMILESCC(C)Cc1ccc(C(C)NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1
InChIInChI=1S/C25H31N3O3S/c1-18(2)16-20-8-10-21(11-9-20)19(3)27-25(29)22-12-14-28(15-13-22)32(30,31)24-7-5-4-6-23(24)17-26/h4-11,18-19,22H,12-16H2,1-3H3,(H,27,29)
InChIKeyKOYQJXFMWBCTJE-UHFFFAOYSA-N
XLogP4.03
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(2-methylpropyl)phenyl]ethyl]cyclopentanecarboxamide
CID 112791720
1-(2-cyanophenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 26928378
N-[1-(4-cyanophenyl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55582684
2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 103834546
1-(2-cyanophenyl)sulfonyl-N-[3-(hydroxymethyl)phenyl]piperidine-4-carboxamide
CID 9092358
1-(2-cyanophenyl)sulfonyl-N-(2,6-difluorophenyl)piperidine-4-carboxamide
CID 55414122
N-[(1R)-1-(4-ethylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 95877731
1-(2-cyanophenyl)sulfonyl-N-(4-methylsulfanylphenyl)piperidine-4-carboxamide
CID 9180398
1-(benzenesulfonyl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]piperidine-4-carboxamide
CID 26957904
1-(2,5-dimethylphenyl)sulfonyl-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 100780467
1-(2,5-dimethylphenyl)sulfonyl-N-(1-phenylethyl)piperidine-4-carboxamide
CID 133255017
1-(2-cyanophenyl)sulfonyl-N'-(2-naphthalen-1-ylacetyl)piperidine-4-carbohydrazide
CID 41264253

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanophenyl)sulfonyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-cyanophenyl)sulfonyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]piperidine-4-carboxamide (CID 46628179) is 1-(2-cyanophenyl)sulfonyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-cyanophenyl)sulfonyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-cyanophenyl)sulfonyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]piperidine-4-carboxamide is CC(C)Cc1ccc(C(C)NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1.
What is the InChIKey of 1-(2-cyanophenyl)sulfonyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]piperidine-4-carboxamide?
The InChIKey is KOYQJXFMWBCTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-18(2)16-20-8-10-21(11-9-20)19(3)27-25(29)22-12-14-28(15-13-22)32(30,31)24-7-5-4-6-23(24)17-26/h4-11,18-19,22H,12-16H2,1-3H3,(H,27,29).
What are the key properties of 1-(2-cyanophenyl)sulfonyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]piperidine-4-carboxamide?
1-(2-cyanophenyl)sulfonyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]piperidine-4-carboxamide has a molecular weight of 453.61 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanophenyl)sulfonyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 46628179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).