3-bromo-N-(2,4-dimethyl-5-nitrophenyl)thiophene-2-sulfonamide

C12H11BrN2O4S2 — CID 104757885

IUPAC3-bromo-N-(2,4-dimethyl-5-nitrophenyl)thiophene-2-sulfonamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NS(=O)(=O)c1sccc1Br
InChIInChI=1S/C12H11BrN2O4S2/c1-7-5-8(2)11(15(16)17)6-10(7)14-21(18,19)12-9(13)3-4-20-12/h3-6,14H,1-2H3
InChIKeyFVOOMCZSKYQZSM-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.84
Rot. Bonds4

About 3-bromo-N-(2,4-dimethyl-5-nitrophenyl)thiophene-2-sulfonamide

3-bromo-N-(2,4-dimethyl-5-nitrophenyl)thiophene-2-sulfonamide (PubChem CID 104757885) has the molecular formula C12H11BrN2O4S2 and a molecular weight of 391.27 g/mol. Its IUPAC name is 3-bromo-N-(2,4-dimethyl-5-nitrophenyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2,4-dimethyl-5-nitrophenyl)thiophene-2-sulfonamide
PubChem CID104757885
Molecular FormulaC12H11BrN2O4S2
Molecular Weight391.27 g/mol
Exact Mass389.93
IUPAC Name3-bromo-N-(2,4-dimethyl-5-nitrophenyl)thiophene-2-sulfonamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NS(=O)(=O)c1sccc1Br
InChIInChI=1S/C12H11BrN2O4S2/c1-7-5-8(2)11(15(16)17)6-10(7)14-21(18,19)12-9(13)3-4-20-12/h3-6,14H,1-2H3
InChIKeyFVOOMCZSKYQZSM-UHFFFAOYSA-N
XLogP3.84
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.84
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'}

Analyze 3-bromo-N-(2,4-dimethyl-5-nitrophenyl)thiophene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-(2-methyl-5-nitrophenyl)thiophene-2-sulfonamide
CID 61062554
3-bromo-N-(2-methyl-5-sulfamoylphenyl)thiophene-2-sulfonamide
CID 61063182
N-(4-amino-2-methylphenyl)-3-bromothiophene-2-sulfonamide
CID 54947088
3-bromo-N-(2-bromo-5-chloro-4-methylphenyl)thiophene-2-sulfonamide
CID 113445600
3-bromo-N-(2,5-dichloro-4-methylphenyl)thiophene-2-sulfonamide
CID 113319012
N-(2,4-dimethyl-5-nitrophenyl)-1H-pyrazole-5-sulfonamide
CID 102693349
3-bromo-N-(2,4,5-trichlorophenyl)thiophene-2-sulfonamide
CID 61456145
3-bromo-N-(3-hydroxy-2-methylphenyl)thiophene-2-sulfonamide
CID 64793855
3-bromo-N-(4,6-dimethylpyrimidin-2-yl)thiophene-2-sulfonamide
CID 54951923
2-[(3-bromothiophen-2-yl)sulfonylamino]benzenesulfonyl fluoride
CID 116814262
3-bromo-N-(4-methylsulfonylphenyl)thiophene-2-sulfonamide
CID 61061972
3-bromo-N-(4-bromo-2,3-dichlorophenyl)thiophene-2-sulfonamide
CID 107792932

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,4-dimethyl-5-nitrophenyl)thiophene-2-sulfonamide?
The IUPAC name of 3-bromo-N-(2,4-dimethyl-5-nitrophenyl)thiophene-2-sulfonamide (CID 104757885) is 3-bromo-N-(2,4-dimethyl-5-nitrophenyl)thiophene-2-sulfonamide.
What is the SMILES notation for 3-bromo-N-(2,4-dimethyl-5-nitrophenyl)thiophene-2-sulfonamide?
The canonical SMILES for 3-bromo-N-(2,4-dimethyl-5-nitrophenyl)thiophene-2-sulfonamide is Cc1cc(C)c([N+](=O)[O-])cc1NS(=O)(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-(2,4-dimethyl-5-nitrophenyl)thiophene-2-sulfonamide?
The InChIKey is FVOOMCZSKYQZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4S2/c1-7-5-8(2)11(15(16)17)6-10(7)14-21(18,19)12-9(13)3-4-20-12/h3-6,14H,1-2H3.
What are the key properties of 3-bromo-N-(2,4-dimethyl-5-nitrophenyl)thiophene-2-sulfonamide?
3-bromo-N-(2,4-dimethyl-5-nitrophenyl)thiophene-2-sulfonamide has a molecular weight of 391.27 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,4-dimethyl-5-nitrophenyl)thiophene-2-sulfonamide is sourced from PubChem (CID 104757885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).