4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide

C11H11N3O4S2 — CID 62143223

IUPAC4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCc2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O4S2/c12-8-3-4-11(10(6-8)14(15)16)20(17,18)13-7-9-2-1-5-19-9/h1-6,13H,7,12H2
InChIKeyCNCSBENHFDEZJA-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.72
Rot. Bonds5

About 4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide

4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 62143223) has the molecular formula C11H11N3O4S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID62143223
Molecular FormulaC11H11N3O4S2
Molecular Weight313.36 g/mol
Exact Mass313.02
IUPAC Name4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCc2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O4S2/c12-8-3-4-11(10(6-8)14(15)16)20(17,18)13-7-9-2-1-5-19-9/h1-6,13H,7,12H2
InChIKeyCNCSBENHFDEZJA-UHFFFAOYSA-N
XLogP1.72
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 4713669
4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148379
3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 82846661
4-amino-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 106407733
4-amino-N-[2-(furan-2-yl)ethyl]-2-nitrobenzenesulfonamide
CID 62158762
4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide
CID 114944051
2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 121334764
5-amino-3-chloro-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 43258948
4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 62145119
4-amino-2-nitro-N-pyridin-4-ylbenzenesulfonamide
CID 62144738
4-amino-2-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106407917
4-amino-N-(3-ethoxypropyl)-2-nitrobenzenesulfonamide
CID 62145077

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 62143223) is 4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide is Nc1ccc(S(=O)(=O)NCc2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is CNCSBENHFDEZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S2/c12-8-3-4-11(10(6-8)14(15)16)20(17,18)13-7-9-2-1-5-19-9/h1-6,13H,7,12H2.
What are the key properties of 4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 313.36 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 62143223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).