1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine

C24H25N3O4S — CID 51542129

IUPAC1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
SMILESCS(=O)(=O)c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H25N3O4S/c1-32(30,31)21-12-13-22(23(18-21)27(28)29)25-14-16-26(17-15-25)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,18,24H,14-17H2,1H3
InChIKeyGGXDKJWFOHRPLJ-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.91
Rot. Bonds6

About 1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine

1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine (PubChem CID 51542129) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
PubChem CID51542129
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
SMILESCS(=O)(=O)c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H25N3O4S/c1-32(30,31)21-12-13-22(23(18-21)27(28)29)25-14-16-26(17-15-25)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,18,24H,14-17H2,1H3
InChIKeyGGXDKJWFOHRPLJ-UHFFFAOYSA-N
XLogP3.91
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 16961675
1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine
CID 9186905
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide
CID 5212328
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131
1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
CID 133286645
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 30645578
1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 46478705
(2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277278

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine?
The IUPAC name of 1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine (CID 51542129) is 1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine.
What is the SMILES notation for 1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine?
The canonical SMILES for 1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine is CS(=O)(=O)c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine?
The InChIKey is GGXDKJWFOHRPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-32(30,31)21-12-13-22(23(18-21)27(28)29)25-14-16-26(17-15-25)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,18,24H,14-17H2,1H3.
What are the key properties of 1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine?
1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine has a molecular weight of 451.55 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine is sourced from PubChem (CID 51542129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).