1-benzhydryl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine

C24H25ClN2O2S — CID 1279156

IUPAC1-benzhydryl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine
SMILESCc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C24H25ClN2O2S/c1-19-18-22(12-13-23(19)25)30(28,29)27-16-14-26(15-17-27)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,24H,14-17H2,1H3
InChIKeyNRTFTNSQHZIWQI-UHFFFAOYSA-N
MW441.00 g/mol
LogP4.74
Rot. Bonds5

About 1-benzhydryl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine

1-benzhydryl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine (PubChem CID 1279156) has the molecular formula C24H25ClN2O2S and a molecular weight of 441.00 g/mol. Its IUPAC name is 1-benzhydryl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-benzhydryl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine
PubChem CID1279156
Molecular FormulaC24H25ClN2O2S
Molecular Weight441.00 g/mol
Exact Mass440.13
IUPAC Name1-benzhydryl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine
SMILESCc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C24H25ClN2O2S/c1-19-18-22(12-13-23(19)25)30(28,29)27-16-14-26(15-17-27)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,24H,14-17H2,1H3
InChIKeyNRTFTNSQHZIWQI-UHFFFAOYSA-N
XLogP4.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.00
LogP ≤ 54.74
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-3-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-benzhydryl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine (CID 1279156) is 1-benzhydryl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-benzhydryl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-benzhydryl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine is Cc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1Cl.
What is the InChIKey of 1-benzhydryl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine?
The InChIKey is NRTFTNSQHZIWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O2S/c1-19-18-22(12-13-23(19)25)30(28,29)27-16-14-26(15-17-27)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,24H,14-17H2,1H3.
What are the key properties of 1-benzhydryl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine?
1-benzhydryl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine has a molecular weight of 441.00 g/mol, XLogP of 4.74, 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-3-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 1279156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).