1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one

C21H32N2O3S — CID 9298567

IUPAC1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
InChIInChI=1S/C21H32N2O3S/c1-17(2)16-21(24)22-12-14-23(15-13-22)27(25,26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-11,17-18H,3-7,12-16H2,1-2H3
InChIKeyANJVSDFSOATSGD-UHFFFAOYSA-N
MW392.57 g/mol
LogP3.61
Rot. Bonds5

About 1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one

1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one (PubChem CID 9298567) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is 1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one
PubChem CID9298567
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
InChIInChI=1S/C21H32N2O3S/c1-17(2)16-21(24)22-12-14-23(15-13-22)27(25,26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-11,17-18H,3-7,12-16H2,1-2H3
InChIKeyANJVSDFSOATSGD-UHFFFAOYSA-N
XLogP3.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one (CID 9298567) is 1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1.
What is the InChIKey of 1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is ANJVSDFSOATSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-17(2)16-21(24)22-12-14-23(15-13-22)27(25,26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-11,17-18H,3-7,12-16H2,1-2H3.
What are the key properties of 1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one?
1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 392.57 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 9298567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).