1-benzhydryl-4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazine

C25H27ClN2O2S — CID 19682706

IUPAC1-benzhydryl-4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazine
SMILESCc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)cc1Cl
InChIInChI=1S/C25H27ClN2O2S/c1-19-18-24(20(2)17-23(19)26)31(29,30)28-15-13-27(14-16-28)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,17-18,25H,13-16H2,1-2H3
InChIKeyJLMRDLLEFHGQBC-UHFFFAOYSA-N
MW455.02 g/mol
LogP5.05
Rot. Bonds5

About 1-benzhydryl-4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazine

1-benzhydryl-4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazine (PubChem CID 19682706) has the molecular formula C25H27ClN2O2S and a molecular weight of 455.02 g/mol. Its IUPAC name is 1-benzhydryl-4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-benzhydryl-4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazine
PubChem CID19682706
Molecular FormulaC25H27ClN2O2S
Molecular Weight455.02 g/mol
Exact Mass454.15
IUPAC Name1-benzhydryl-4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazine
SMILESCc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)cc1Cl
InChIInChI=1S/C25H27ClN2O2S/c1-19-18-24(20(2)17-23(19)26)31(29,30)28-15-13-27(14-16-28)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,17-18,25H,13-16H2,1-2H3
InChIKeyJLMRDLLEFHGQBC-UHFFFAOYSA-N
XLogP5.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.02
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazine?
The IUPAC name of 1-benzhydryl-4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazine (CID 19682706) is 1-benzhydryl-4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-benzhydryl-4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-benzhydryl-4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazine is Cc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)cc1Cl.
What is the InChIKey of 1-benzhydryl-4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazine?
The InChIKey is JLMRDLLEFHGQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O2S/c1-19-18-24(20(2)17-23(19)26)31(29,30)28-15-13-27(14-16-28)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,17-18,25H,13-16H2,1-2H3.
What are the key properties of 1-benzhydryl-4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazine?
1-benzhydryl-4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazine has a molecular weight of 455.02 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazine is sourced from PubChem (CID 19682706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).