3-amino-4-(2-bromoanilino)benzenesulfonamide

C12H12BrN3O2S — CID 43330972

IUPAC3-amino-4-(2-bromoanilino)benzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1Nc1ccccc1Br
InChIInChI=1S/C12H12BrN3O2S/c13-9-3-1-2-4-11(9)16-12-6-5-8(7-10(12)14)19(15,17)18/h1-7,16H,14H2,(H2,15,17,18)
InChIKeyQXNRCYZMXGUOJN-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.42
Rot. Bonds3

About 3-amino-4-(2-bromoanilino)benzenesulfonamide

3-amino-4-(2-bromoanilino)benzenesulfonamide (PubChem CID 43330972) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 3-amino-4-(2-bromoanilino)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(2-bromoanilino)benzenesulfonamide
PubChem CID43330972
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name3-amino-4-(2-bromoanilino)benzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1Nc1ccccc1Br
InChIInChI=1S/C12H12BrN3O2S/c13-9-3-1-2-4-11(9)16-12-6-5-8(7-10(12)14)19(15,17)18/h1-7,16H,14H2,(H2,15,17,18)
InChIKeyQXNRCYZMXGUOJN-UHFFFAOYSA-N
XLogP2.42
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(2-bromoanilino)-N-methylbenzenesulfonamide
CID 43449185
1-N-(2-bromophenyl)-4-methylbenzene-1,2-diamine
CID 43349512
3-amino-4-(3-methylanilino)benzenesulfonamide
CID 43153464
1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448020
3-amino-4-(2,4-difluoroanilino)benzenesulfonamide
CID 43153461
3-amino-4-(5-chloro-2-fluoroanilino)benzenesulfonamide
CID 43438429
3-amino-4-(2-cyano-3-fluoroanilino)benzenesulfonamide
CID 43580501
3-amino-4-(2,4-dibromoanilino)-N-methylbenzenesulfonamide
CID 61475283
4-amino-3-(2-fluoroanilino)benzenesulfonamide
CID 82907833
4-amino-3-(2,5-dibromoanilino)benzenesulfonamide
CID 82907244
3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide
CID 62809987
4-amino-3-(2-iodoanilino)benzenesulfonamide
CID 82907987

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-bromoanilino)benzenesulfonamide?
The IUPAC name of 3-amino-4-(2-bromoanilino)benzenesulfonamide (CID 43330972) is 3-amino-4-(2-bromoanilino)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-(2-bromoanilino)benzenesulfonamide?
The canonical SMILES for 3-amino-4-(2-bromoanilino)benzenesulfonamide is Nc1cc(S(N)(=O)=O)ccc1Nc1ccccc1Br.
What is the InChIKey of 3-amino-4-(2-bromoanilino)benzenesulfonamide?
The InChIKey is QXNRCYZMXGUOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c13-9-3-1-2-4-11(9)16-12-6-5-8(7-10(12)14)19(15,17)18/h1-7,16H,14H2,(H2,15,17,18).
What are the key properties of 3-amino-4-(2-bromoanilino)benzenesulfonamide?
3-amino-4-(2-bromoanilino)benzenesulfonamide has a molecular weight of 342.22 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-bromoanilino)benzenesulfonamide is sourced from PubChem (CID 43330972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).