3-amino-4-nitro-N-(2-thiophen-3-ylethyl)benzenesulfonamide

C12H13N3O4S2 — CID 82847383

IUPAC3-amino-4-nitro-N-(2-thiophen-3-ylethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCc2ccsc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4S2/c13-11-7-10(1-2-12(11)15(16)17)21(18,19)14-5-3-9-4-6-20-8-9/h1-2,4,6-8,14H,3,5,13H2
InChIKeyWSGIFPABNUVWPM-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.76
Rot. Bonds6

About 3-amino-4-nitro-N-(2-thiophen-3-ylethyl)benzenesulfonamide

3-amino-4-nitro-N-(2-thiophen-3-ylethyl)benzenesulfonamide (PubChem CID 82847383) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-amino-4-nitro-N-(2-thiophen-3-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-nitro-N-(2-thiophen-3-ylethyl)benzenesulfonamide
PubChem CID82847383
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC Name3-amino-4-nitro-N-(2-thiophen-3-ylethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCc2ccsc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4S2/c13-11-7-10(1-2-12(11)15(16)17)21(18,19)14-5-3-9-4-6-20-8-9/h1-2,4,6-8,14H,3,5,13H2
InChIKeyWSGIFPABNUVWPM-UHFFFAOYSA-N
XLogP1.76
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.76
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-4-nitro-N-propylbenzenesulfonamide
CID 82854999
3-amino-4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106407950
4-amino-N-(2-thiophen-3-ylethyl)thiophene-2-sulfonamide
CID 54953251
3-chloro-4-cyano-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 115588783
3-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 82846355
3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 82845821
2-amino-5-fluoro-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 61474979
3-amino-4-fluoro-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 55175261
5-amino-4-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 114625464
3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 82848365
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide
CID 82847743
3-(1-aminopropyl)-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 61477476

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-nitro-N-(2-thiophen-3-ylethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-nitro-N-(2-thiophen-3-ylethyl)benzenesulfonamide (CID 82847383) is 3-amino-4-nitro-N-(2-thiophen-3-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-nitro-N-(2-thiophen-3-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-nitro-N-(2-thiophen-3-ylethyl)benzenesulfonamide is Nc1cc(S(=O)(=O)NCCc2ccsc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-amino-4-nitro-N-(2-thiophen-3-ylethyl)benzenesulfonamide?
The InChIKey is WSGIFPABNUVWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c13-11-7-10(1-2-12(11)15(16)17)21(18,19)14-5-3-9-4-6-20-8-9/h1-2,4,6-8,14H,3,5,13H2.
What are the key properties of 3-amino-4-nitro-N-(2-thiophen-3-ylethyl)benzenesulfonamide?
3-amino-4-nitro-N-(2-thiophen-3-ylethyl)benzenesulfonamide has a molecular weight of 327.39 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-nitro-N-(2-thiophen-3-ylethyl)benzenesulfonamide is sourced from PubChem (CID 82847383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).