1-(3-benzyl-4-nitrophenyl)-4-methylsulfonylpiperazine

C18H21N3O4S — CID 58425667

IUPAC1-(3-benzyl-4-nitrophenyl)-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(Cc3ccccc3)c2)CC1
InChIInChI=1S/C18H21N3O4S/c1-26(24,25)20-11-9-19(10-12-20)17-7-8-18(21(22)23)16(14-17)13-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3
InChIKeyFFKWPMPGPGCGFJ-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.27
Rot. Bonds5

About 1-(3-benzyl-4-nitrophenyl)-4-methylsulfonylpiperazine

1-(3-benzyl-4-nitrophenyl)-4-methylsulfonylpiperazine (PubChem CID 58425667) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-(3-benzyl-4-nitrophenyl)-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-(3-benzyl-4-nitrophenyl)-4-methylsulfonylpiperazine
PubChem CID58425667
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name1-(3-benzyl-4-nitrophenyl)-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(Cc3ccccc3)c2)CC1
InChIInChI=1S/C18H21N3O4S/c1-26(24,25)20-11-9-19(10-12-20)17-7-8-18(21(22)23)16(14-17)13-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3
InChIKeyFFKWPMPGPGCGFJ-UHFFFAOYSA-N
XLogP2.27
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-4-nitrophenyl)-4-methylsulfonylpiperazine?
The IUPAC name of 1-(3-benzyl-4-nitrophenyl)-4-methylsulfonylpiperazine (CID 58425667) is 1-(3-benzyl-4-nitrophenyl)-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-(3-benzyl-4-nitrophenyl)-4-methylsulfonylpiperazine?
The canonical SMILES for 1-(3-benzyl-4-nitrophenyl)-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(Cc3ccccc3)c2)CC1.
What is the InChIKey of 1-(3-benzyl-4-nitrophenyl)-4-methylsulfonylpiperazine?
The InChIKey is FFKWPMPGPGCGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-26(24,25)20-11-9-19(10-12-20)17-7-8-18(21(22)23)16(14-17)13-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3.
What are the key properties of 1-(3-benzyl-4-nitrophenyl)-4-methylsulfonylpiperazine?
1-(3-benzyl-4-nitrophenyl)-4-methylsulfonylpiperazine has a molecular weight of 375.45 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-4-nitrophenyl)-4-methylsulfonylpiperazine is sourced from PubChem (CID 58425667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).