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

C35H38N2O3S — CID 153185001

IUPAC[5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-phenylphenyl)piperazin-1-yl]methanone
SMILESCCCCc1ccc(CS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4ccccc4-c4ccccc4)CC3)c2)cc1
InChIInChI=1S/C35H38N2O3S/c1-3-4-10-28-16-18-29(19-17-28)26-41(39,40)31-20-15-27(2)33(25-31)35(38)37-23-21-36(22-24-37)34-14-9-8-13-32(34)30-11-6-5-7-12-30/h5-9,11-20,25H,3-4,10,21-24,26H2,1-2H3
InChIKeyWGXGSNBDRHMNQA-UHFFFAOYSA-N
MW566.77 g/mol
LogP6.94
Rot. Bonds9

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

[5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-phenylphenyl)piperazin-1-yl]methanone (PubChem CID 153185001) has the molecular formula C35H38N2O3S and a molecular weight of 566.77 g/mol. Its IUPAC name is [5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-phenylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-phenylphenyl)piperazin-1-yl]methanone
PubChem CID153185001
Molecular FormulaC35H38N2O3S
Molecular Weight566.77 g/mol
Exact Mass566.26
IUPAC Name[5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-phenylphenyl)piperazin-1-yl]methanone
SMILESCCCCc1ccc(CS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4ccccc4-c4ccccc4)CC3)c2)cc1
InChIInChI=1S/C35H38N2O3S/c1-3-4-10-28-16-18-29(19-17-28)26-41(39,40)31-20-15-27(2)33(25-31)35(38)37-23-21-36(22-24-37)34-14-9-8-13-32(34)30-11-6-5-7-12-30/h5-9,11-20,25H,3-4,10,21-24,26H2,1-2H3
InChIKeyWGXGSNBDRHMNQA-UHFFFAOYSA-N
XLogP6.94
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.77
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 157085617
[5-[(4-chlorophenyl)methylsulfonyl]-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 152814620
N-(4-butylphenyl)-4-methyl-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 53257718
N-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 53258539
[2-[(4-butylphenyl)methylsulfonyl]-5-propan-2-yl-4-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 160833593
4-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 71249741
N-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 66580425
(4-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 17217763
methyl 2-[4-[[3-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[4-[4-[(4-butylphenyl)sulfamoyl]-2-[4-[2-(2-phenylethoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-(2-methylpropoxy)phenyl]piperazine-1-carbonyl]phenyl]-2-methoxyphenyl]piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]anilino]propanoate
CID 123816525
1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 120629543
(2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 24554716
[5-(4-butoxyphenyl)-2-methylphenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 130280545

Frequently Asked Questions

What is the IUPAC name of [5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-phenylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-phenylphenyl)piperazin-1-yl]methanone (CID 153185001) is [5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-phenylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-phenylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-phenylphenyl)piperazin-1-yl]methanone is CCCCc1ccc(CS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4ccccc4-c4ccccc4)CC3)c2)cc1.
What is the InChIKey of [5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-phenylphenyl)piperazin-1-yl]methanone?
The InChIKey is WGXGSNBDRHMNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O3S/c1-3-4-10-28-16-18-29(19-17-28)26-41(39,40)31-20-15-27(2)33(25-31)35(38)37-23-21-36(22-24-37)34-14-9-8-13-32(34)30-11-6-5-7-12-30/h5-9,11-20,25H,3-4,10,21-24,26H2,1-2H3.
What are the key properties of [5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-phenylphenyl)piperazin-1-yl]methanone?
[5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-phenylphenyl)piperazin-1-yl]methanone has a molecular weight of 566.77 g/mol, XLogP of 6.94, 9 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-phenylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 153185001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).