2-amino-3-(3-bromo-4-methoxyanilino)benzenesulfonamide

C13H14BrN3O3S — CID 115992812

IUPAC2-amino-3-(3-bromo-4-methoxyanilino)benzenesulfonamide
SMILESCOc1ccc(Nc2cccc(S(N)(=O)=O)c2N)cc1Br
InChIInChI=1S/C13H14BrN3O3S/c1-20-11-6-5-8(7-9(11)14)17-10-3-2-4-12(13(10)15)21(16,18)19/h2-7,17H,15H2,1H3,(H2,16,18,19)
InChIKeySXBSSAJLXRYVTP-UHFFFAOYSA-N
MW372.24 g/mol
LogP2.43
Rot. Bonds4

About 2-amino-3-(3-bromo-4-methoxyanilino)benzenesulfonamide

2-amino-3-(3-bromo-4-methoxyanilino)benzenesulfonamide (PubChem CID 115992812) has the molecular formula C13H14BrN3O3S and a molecular weight of 372.24 g/mol. Its IUPAC name is 2-amino-3-(3-bromo-4-methoxyanilino)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-(3-bromo-4-methoxyanilino)benzenesulfonamide
PubChem CID115992812
Molecular FormulaC13H14BrN3O3S
Molecular Weight372.24 g/mol
Exact Mass370.99
IUPAC Name2-amino-3-(3-bromo-4-methoxyanilino)benzenesulfonamide
SMILESCOc1ccc(Nc2cccc(S(N)(=O)=O)c2N)cc1Br
InChIInChI=1S/C13H14BrN3O3S/c1-20-11-6-5-8(7-9(11)14)17-10-3-2-4-12(13(10)15)21(16,18)19/h2-7,17H,15H2,1H3,(H2,16,18,19)
InChIKeySXBSSAJLXRYVTP-UHFFFAOYSA-N
XLogP2.43
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile
CID 104716862
2-amino-3-(3-chloro-4-methylanilino)benzenesulfonamide
CID 115992284
2-amino-4-(5-bromo-2-methoxyanilino)benzenesulfonamide
CID 79466769
2-amino-3-(3-chloro-4-fluoroanilino)benzenesulfonamide
CID 115992341
2-amino-3-(2-bromo-5-methylanilino)benzenesulfonamide
CID 115992915
1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine
CID 82858496
1-N-(3,4-dimethylphenyl)-3-methylsulfonylbenzene-1,2-diamine
CID 82003242
1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine
CID 115135624
1-N-(3,4-dimethoxyphenyl)-3-fluorobenzene-1,2-diamine
CID 60783176
2-N-(3-bromo-4-methoxyphenyl)-3-fluorobenzene-1,2-diamine
CID 115125595
5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2-methoxybenzenesulfonamide
CID 4832626
2-amino-3-(3,4-dimethoxyanilino)benzamide
CID 115544343

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-bromo-4-methoxyanilino)benzenesulfonamide?
The IUPAC name of 2-amino-3-(3-bromo-4-methoxyanilino)benzenesulfonamide (CID 115992812) is 2-amino-3-(3-bromo-4-methoxyanilino)benzenesulfonamide.
What is the SMILES notation for 2-amino-3-(3-bromo-4-methoxyanilino)benzenesulfonamide?
The canonical SMILES for 2-amino-3-(3-bromo-4-methoxyanilino)benzenesulfonamide is COc1ccc(Nc2cccc(S(N)(=O)=O)c2N)cc1Br.
What is the InChIKey of 2-amino-3-(3-bromo-4-methoxyanilino)benzenesulfonamide?
The InChIKey is SXBSSAJLXRYVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3S/c1-20-11-6-5-8(7-9(11)14)17-10-3-2-4-12(13(10)15)21(16,18)19/h2-7,17H,15H2,1H3,(H2,16,18,19).
What are the key properties of 2-amino-3-(3-bromo-4-methoxyanilino)benzenesulfonamide?
2-amino-3-(3-bromo-4-methoxyanilino)benzenesulfonamide has a molecular weight of 372.24 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-bromo-4-methoxyanilino)benzenesulfonamide is sourced from PubChem (CID 115992812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).