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

C12H13N3O4S2 — CID 115993312

IUPAC3-amino-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)NCCc2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4S2/c13-10-4-1-5-11(12(10)15(16)17)21(18,19)14-7-6-9-3-2-8-20-9/h1-5,8,14H,6-7,13H2
InChIKeyDPROMQALBHTKHL-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.76
Rot. Bonds6

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

3-amino-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide (PubChem CID 115993312) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-amino-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
PubChem CID115993312
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC Name3-amino-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)NCCc2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4S2/c13-10-4-1-5-11(12(10)15(16)17)21(18,19)14-7-6-9-3-2-8-20-9/h1-5,8,14H,6-7,13H2
InChIKeyDPROMQALBHTKHL-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

2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 62144010
3-amino-2-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106408060
3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993741
3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
CID 112675302
3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 115993613
3-amino-N-(2-ethoxyethyl)-2-nitrobenzenesulfonamide
CID 112675241
3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
CID 112675326
3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 115993592
3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide
CID 115993447
2-amino-4-bromo-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 43257668
3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 115993381
4-(aminomethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 18801910

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
The IUPAC name of 3-amino-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide (CID 115993312) is 3-amino-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide is Nc1cccc(S(=O)(=O)NCCc2cccs2)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
The InChIKey is DPROMQALBHTKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c13-10-4-1-5-11(12(10)15(16)17)21(18,19)14-7-6-9-3-2-8-20-9/h1-5,8,14H,6-7,13H2.
What are the key properties of 3-amino-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
3-amino-2-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 3-amino-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 115993312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).