2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-pyridin-4-ylazepan-1-yl)ethanone

C24H32N4O3S — CID 55961564

IUPAC2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-pyridin-4-ylazepan-1-yl)ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCCCC3c3ccncc3)CC2)cc1
InChIInChI=1S/C24H32N4O3S/c1-20-6-8-22(9-7-20)32(30,31)27-17-15-26(16-18-27)19-24(29)28-14-4-2-3-5-23(28)21-10-12-25-13-11-21/h6-13,23H,2-5,14-19H2,1H3
InChIKeyNXKAGEOAHQYTFR-UHFFFAOYSA-N
MW456.61 g/mol
LogP2.84
Rot. Bonds5

About 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-pyridin-4-ylazepan-1-yl)ethanone

2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-pyridin-4-ylazepan-1-yl)ethanone (PubChem CID 55961564) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-pyridin-4-ylazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-pyridin-4-ylazepan-1-yl)ethanone
PubChem CID55961564
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-pyridin-4-ylazepan-1-yl)ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCCCC3c3ccncc3)CC2)cc1
InChIInChI=1S/C24H32N4O3S/c1-20-6-8-22(9-7-20)32(30,31)27-17-15-26(16-18-27)19-24(29)28-14-4-2-3-5-23(28)21-10-12-25-13-11-21/h6-13,23H,2-5,14-19H2,1H3
InChIKeyNXKAGEOAHQYTFR-UHFFFAOYSA-N
XLogP2.84
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 41105628
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119649791
N-(4-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide
CID 60556415
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8742937
N-(4-methylphenyl)sulfonyl-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 110874698
N-cyclohexyl-N-cyclopropyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 55680227
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 8642621
2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone
CID 55764276
1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione
CID 86920444
1-[(3S,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 124726657
1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;dihydrochloride
CID 119423255
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-pyridin-4-ylazepan-1-yl)ethanone?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-pyridin-4-ylazepan-1-yl)ethanone (CID 55961564) is 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-pyridin-4-ylazepan-1-yl)ethanone.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-pyridin-4-ylazepan-1-yl)ethanone?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-pyridin-4-ylazepan-1-yl)ethanone is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCCCC3c3ccncc3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-pyridin-4-ylazepan-1-yl)ethanone?
The InChIKey is NXKAGEOAHQYTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-20-6-8-22(9-7-20)32(30,31)27-17-15-26(16-18-27)19-24(29)28-14-4-2-3-5-23(28)21-10-12-25-13-11-21/h6-13,23H,2-5,14-19H2,1H3.
What are the key properties of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-pyridin-4-ylazepan-1-yl)ethanone?
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-pyridin-4-ylazepan-1-yl)ethanone has a molecular weight of 456.61 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-pyridin-4-ylazepan-1-yl)ethanone is sourced from PubChem (CID 55961564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).