4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzamide

C17H18N4O5S — CID 4673522

IUPAC4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O5S/c18-17(22)13-6-7-15(16(12-13)21(23)24)19-8-10-20(11-9-19)27(25,26)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H2,18,22)
InChIKeyIWQQXEQUSUYYEP-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.20
Rot. Bonds5

About 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzamide

4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzamide (PubChem CID 4673522) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzamide
PubChem CID4673522
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O5S/c18-17(22)13-6-7-15(16(12-13)21(23)24)19-8-10-20(11-9-19)27(25,26)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H2,18,22)
InChIKeyIWQQXEQUSUYYEP-UHFFFAOYSA-N
XLogP1.20
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.20
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzamide?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzamide (CID 4673522) is 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzamide?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzamide is NC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzamide?
The InChIKey is IWQQXEQUSUYYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c18-17(22)13-6-7-15(16(12-13)21(23)24)19-8-10-20(11-9-19)27(25,26)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H2,18,22).
What are the key properties of 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzamide?
4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzamide has a molecular weight of 390.42 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 4673522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).