1-benzhydryl-4-(4-butoxyphenyl)sulfonylpiperazine

C27H32N2O3S — CID 46100935

IUPAC1-benzhydryl-4-(4-butoxyphenyl)sulfonylpiperazine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H32N2O3S/c1-2-3-22-32-25-14-16-26(17-15-25)33(30,31)29-20-18-28(19-21-29)27(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,27H,2-3,18-22H2,1H3
InChIKeyCJDZMXYDKUBRON-UHFFFAOYSA-N
MW464.63 g/mol
LogP4.96
Rot. Bonds9

About 1-benzhydryl-4-(4-butoxyphenyl)sulfonylpiperazine

1-benzhydryl-4-(4-butoxyphenyl)sulfonylpiperazine (PubChem CID 46100935) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is 1-benzhydryl-4-(4-butoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-benzhydryl-4-(4-butoxyphenyl)sulfonylpiperazine
PubChem CID46100935
Molecular FormulaC27H32N2O3S
Molecular Weight464.63 g/mol
Exact Mass464.21
IUPAC Name1-benzhydryl-4-(4-butoxyphenyl)sulfonylpiperazine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H32N2O3S/c1-2-3-22-32-25-14-16-26(17-15-25)33(30,31)29-20-18-28(19-21-29)27(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,27H,2-3,18-22H2,1H3
InChIKeyCJDZMXYDKUBRON-UHFFFAOYSA-N
XLogP4.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzhydryl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 2920869
1-benzhydryl-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 5260685
1-benzhydryl-4-(6-ethoxynaphthalen-2-yl)sulfonylpiperazine
CID 2868886
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-4-(2-methoxyethoxy)benzamide
CID 17353555
1-benzhydryl-4-(2-phenoxyethylsulfonyl)piperazine
CID 90518198
[4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 9496030
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide
CID 4949091
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093294
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide
CID 4947253
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176
[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol
CID 3805662
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-methylphenoxy)butanamide
CID 4950124

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-(4-butoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-benzhydryl-4-(4-butoxyphenyl)sulfonylpiperazine (CID 46100935) is 1-benzhydryl-4-(4-butoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-benzhydryl-4-(4-butoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-benzhydryl-4-(4-butoxyphenyl)sulfonylpiperazine is CCCCOc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzhydryl-4-(4-butoxyphenyl)sulfonylpiperazine?
The InChIKey is CJDZMXYDKUBRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-2-3-22-32-25-14-16-26(17-15-25)33(30,31)29-20-18-28(19-21-29)27(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,27H,2-3,18-22H2,1H3.
What are the key properties of 1-benzhydryl-4-(4-butoxyphenyl)sulfonylpiperazine?
1-benzhydryl-4-(4-butoxyphenyl)sulfonylpiperazine has a molecular weight of 464.63 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-(4-butoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 46100935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).