3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide

C12H12N2O4S2 — CID 5295920

IUPAC3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCc2cccs2)c1
InChIInChI=1S/C12H12N2O4S2/c15-14(16)10-3-1-5-12(9-10)20(17,18)13-7-6-11-4-2-8-19-11/h1-5,8-9,13H,6-7H2
InChIKeyKZKIOJJDRVYGKG-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.18
Rot. Bonds6

About 3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide

3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide (PubChem CID 5295920) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
PubChem CID5295920
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Name3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCc2cccs2)c1
InChIInChI=1S/C12H12N2O4S2/c15-14(16)10-3-1-5-12(9-10)20(17,18)13-7-6-11-4-2-8-19-11/h1-5,8-9,13H,6-7H2
InChIKeyKZKIOJJDRVYGKG-UHFFFAOYSA-N
XLogP2.18
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
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 3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
The IUPAC name of 3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide (CID 5295920) is 3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCCc2cccs2)c1.
What is the InChIKey of 3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
The InChIKey is KZKIOJJDRVYGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c15-14(16)10-3-1-5-12(9-10)20(17,18)13-7-6-11-4-2-8-19-11/h1-5,8-9,13H,6-7H2.
What are the key properties of 3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide has a molecular weight of 312.37 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 5295920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).