1-[3-[4-(2-cyclohexyliminopyridine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone

C25H31N3O4S — CID 134035837

IUPAC1-[3-[4-(2-cyclohexyliminopyridine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)n3cccc/c3=N\C3CCCCC3)CC2)c1
InChIInChI=1S/C25H31N3O4S/c1-19(29)21-8-7-11-23(18-21)33(31,32)27-16-13-20(14-17-27)25(30)28-15-6-5-12-24(28)26-22-9-3-2-4-10-22/h5-8,11-12,15,18,20,22H,2-4,9-10,13-14,16-17H2,1H3/b26-24+
InChIKeyXPAZLEGXEJPHKC-SHHOIMCASA-N
MW469.61 g/mol
LogP3.67
Rot. Bonds5

About 1-[3-[4-(2-cyclohexyliminopyridine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone

1-[3-[4-(2-cyclohexyliminopyridine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 134035837) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 1-[3-[4-(2-cyclohexyliminopyridine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(2-cyclohexyliminopyridine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone
PubChem CID134035837
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name1-[3-[4-(2-cyclohexyliminopyridine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)n3cccc/c3=N\C3CCCCC3)CC2)c1
InChIInChI=1S/C25H31N3O4S/c1-19(29)21-8-7-11-23(18-21)33(31,32)27-16-13-20(14-17-27)25(30)28-15-6-5-12-24(28)26-22-9-3-2-4-10-22/h5-8,11-12,15,18,20,22H,2-4,9-10,13-14,16-17H2,1H3/b26-24+
InChIKeyXPAZLEGXEJPHKC-SHHOIMCASA-N
XLogP3.67
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-(2-cyclohexyliminopyridine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 134035839
1-[3-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
CID 90608667
1-[3-[4-(benzenesulfonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 90589462
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 97354833
1-(3-acetylphenyl)sulfonyl-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 9404010
1-[3-[4-(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 112765862
1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 62067980
1-(3-acetylphenyl)sulfonyl-N-benzhydrylpiperidine-4-carboxamide
CID 26735300
[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone
CID 39442346
1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 103896772
1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone
CID 2561934

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-cyclohexyliminopyridine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[4-(2-cyclohexyliminopyridine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone (CID 134035837) is 1-[3-[4-(2-cyclohexyliminopyridine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[4-(2-cyclohexyliminopyridine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[4-(2-cyclohexyliminopyridine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)n3cccc/c3=N\C3CCCCC3)CC2)c1.
What is the InChIKey of 1-[3-[4-(2-cyclohexyliminopyridine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is XPAZLEGXEJPHKC-SHHOIMCASA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-19(29)21-8-7-11-23(18-21)33(31,32)27-16-13-20(14-17-27)25(30)28-15-6-5-12-24(28)26-22-9-3-2-4-10-22/h5-8,11-12,15,18,20,22H,2-4,9-10,13-14,16-17H2,1H3/b26-24+.
What are the key properties of 1-[3-[4-(2-cyclohexyliminopyridine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone?
1-[3-[4-(2-cyclohexyliminopyridine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 469.61 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-cyclohexyliminopyridine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 134035837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).