1-(2-nitrophenyl)sulfonyl-4-phenylpiperazine

C16H17N3O4S — CID 779470

IUPAC1-(2-nitrophenyl)sulfonyl-4-phenylpiperazine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H17N3O4S/c20-19(21)15-8-4-5-9-16(15)24(22,23)18-12-10-17(11-13-18)14-6-2-1-3-7-14/h1-9H,10-13H2
InChIKeyMJBFQNWBBGGRHZ-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.11
Rot. Bonds4

About 1-(2-nitrophenyl)sulfonyl-4-phenylpiperazine

1-(2-nitrophenyl)sulfonyl-4-phenylpiperazine (PubChem CID 779470) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-(2-nitrophenyl)sulfonyl-4-phenylpiperazine.

Molecular Properties

Compound Name1-(2-nitrophenyl)sulfonyl-4-phenylpiperazine
PubChem CID779470
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name1-(2-nitrophenyl)sulfonyl-4-phenylpiperazine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H17N3O4S/c20-19(21)15-8-4-5-9-16(15)24(22,23)18-12-10-17(11-13-18)14-6-2-1-3-7-14/h1-9H,10-13H2
InChIKeyMJBFQNWBBGGRHZ-UHFFFAOYSA-N
XLogP2.11
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)sulfonyl-4-phenylpiperazine?
The IUPAC name of 1-(2-nitrophenyl)sulfonyl-4-phenylpiperazine (CID 779470) is 1-(2-nitrophenyl)sulfonyl-4-phenylpiperazine.
What is the SMILES notation for 1-(2-nitrophenyl)sulfonyl-4-phenylpiperazine?
The canonical SMILES for 1-(2-nitrophenyl)sulfonyl-4-phenylpiperazine is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-(2-nitrophenyl)sulfonyl-4-phenylpiperazine?
The InChIKey is MJBFQNWBBGGRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c20-19(21)15-8-4-5-9-16(15)24(22,23)18-12-10-17(11-13-18)14-6-2-1-3-7-14/h1-9H,10-13H2.
What are the key properties of 1-(2-nitrophenyl)sulfonyl-4-phenylpiperazine?
1-(2-nitrophenyl)sulfonyl-4-phenylpiperazine has a molecular weight of 347.40 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)sulfonyl-4-phenylpiperazine is sourced from PubChem (CID 779470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).