2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide

C12H13N3O4S2 — CID 62144010

IUPAC2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
SMILESNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1cccs1
InChIInChI=1S/C12H13N3O4S2/c13-11-4-3-9(15(16)17)8-12(11)21(18,19)14-6-5-10-2-1-7-20-10/h1-4,7-8,14H,5-6,13H2
InChIKeyDXNUTZPZDQRQPT-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.76
Rot. Bonds6

About 2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide

2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide (PubChem CID 62144010) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
PubChem CID62144010
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC Name2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
SMILESNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1cccs1
InChIInChI=1S/C12H13N3O4S2/c13-11-4-3-9(15(16)17)8-12(11)21(18,19)14-6-5-10-2-1-7-20-10/h1-4,7-8,14H,5-6,13H2
InChIKeyDXNUTZPZDQRQPT-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-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 115993312
5-nitro-2-(2-thiophen-2-ylethylamino)benzenesulfonamide
CID 71944701
2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 62072619
2-amino-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64525550
2-amino-4-bromo-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 43257668
4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 23104820
5-amino-4-bromo-2-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 114624888
2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide
CID 23322298
2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide
CID 62157894
2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride
CID 23322297
2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148380
3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 60877639

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
The IUPAC name of 2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide (CID 62144010) is 2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
The canonical SMILES for 2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide is Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1cccs1.
What is the InChIKey of 2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
The InChIKey is DXNUTZPZDQRQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c13-11-4-3-9(15(16)17)8-12(11)21(18,19)14-6-5-10-2-1-7-20-10/h1-4,7-8,14H,5-6,13H2.
What are the key properties of 2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
2-amino-5-nitro-N-(2-thiophen-2-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 2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 62144010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).