[5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

C29H33ClN2O3S — CID 157085617

IUPAC[5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESCCCCc1ccc(CS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4ccccc4Cl)CC3)c2)cc1
InChIInChI=1S/C29H33ClN2O3S/c1-3-4-7-23-11-13-24(14-12-23)21-36(34,35)25-15-10-22(2)26(20-25)29(33)32-18-16-31(17-19-32)28-9-6-5-8-27(28)30/h5-6,8-15,20H,3-4,7,16-19,21H2,1-2H3
InChIKeyAEAZRZOGLYSIIT-UHFFFAOYSA-N
MW525.11 g/mol
LogP5.93
Rot. Bonds8

About [5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

[5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 157085617) has the molecular formula C29H33ClN2O3S and a molecular weight of 525.11 g/mol. Its IUPAC name is [5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
PubChem CID157085617
Molecular FormulaC29H33ClN2O3S
Molecular Weight525.11 g/mol
Exact Mass524.19
IUPAC Name[5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESCCCCc1ccc(CS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4ccccc4Cl)CC3)c2)cc1
InChIInChI=1S/C29H33ClN2O3S/c1-3-4-7-23-11-13-24(14-12-23)21-36(34,35)25-15-10-22(2)26(20-25)29(33)32-18-16-31(17-19-32)28-9-6-5-8-27(28)30/h5-6,8-15,20H,3-4,7,16-19,21H2,1-2H3
InChIKeyAEAZRZOGLYSIIT-UHFFFAOYSA-N
XLogP5.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.11
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (CID 157085617) is [5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is CCCCc1ccc(CS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4ccccc4Cl)CC3)c2)cc1.
What is the InChIKey of [5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is AEAZRZOGLYSIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O3S/c1-3-4-7-23-11-13-24(14-12-23)21-36(34,35)25-15-10-22(2)26(20-25)29(33)32-18-16-31(17-19-32)28-9-6-5-8-27(28)30/h5-6,8-15,20H,3-4,7,16-19,21H2,1-2H3.
What are the key properties of [5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
[5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 525.11 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 157085617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).