3-nitro-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide

C15H16N4O5S2 — CID 3932658

IUPAC3-nitro-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide
SMILESNC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O5S2/c16-15(20)11-3-4-12(13(10-11)19(21)22)17-5-7-18(8-6-17)26(23,24)14-2-1-9-25-14/h1-4,9-10H,5-8H2,(H2,16,20)
InChIKeyHTBGYCAMPKEQMQ-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.27
Rot. Bonds5

About 3-nitro-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide

3-nitro-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide (PubChem CID 3932658) has the molecular formula C15H16N4O5S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-nitro-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name3-nitro-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide
PubChem CID3932658
Molecular FormulaC15H16N4O5S2
Molecular Weight396.45 g/mol
Exact Mass396.06
IUPAC Name3-nitro-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide
SMILESNC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O5S2/c16-15(20)11-3-4-12(13(10-11)19(21)22)17-5-7-18(8-6-17)26(23,24)14-2-1-9-25-14/h1-4,9-10H,5-8H2,(H2,16,20)
InChIKeyHTBGYCAMPKEQMQ-UHFFFAOYSA-N
XLogP1.27
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-nitro-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide?
The IUPAC name of 3-nitro-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide (CID 3932658) is 3-nitro-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide.
What is the SMILES notation for 3-nitro-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide?
The canonical SMILES for 3-nitro-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide is NC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide?
The InChIKey is HTBGYCAMPKEQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5S2/c16-15(20)11-3-4-12(13(10-11)19(21)22)17-5-7-18(8-6-17)26(23,24)14-2-1-9-25-14/h1-4,9-10H,5-8H2,(H2,16,20).
What are the key properties of 3-nitro-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide?
3-nitro-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide has a molecular weight of 396.45 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide is sourced from PubChem (CID 3932658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).