3-amino-5-(4-bromo-2-cyanoanilino)benzenesulfonamide

C13H11BrN4O2S — CID 82692013

IUPAC3-amino-5-(4-bromo-2-cyanoanilino)benzenesulfonamide
SMILESN#Cc1cc(Br)ccc1Nc1cc(N)cc(S(N)(=O)=O)c1
InChIInChI=1S/C13H11BrN4O2S/c14-9-1-2-13(8(3-9)7-15)18-11-4-10(16)5-12(6-11)21(17,19)20/h1-6,18H,16H2,(H2,17,19,20)
InChIKeyHSGKPWGDEBYHOL-UHFFFAOYSA-N
MW367.23 g/mol
LogP2.29
Rot. Bonds3

About 3-amino-5-(4-bromo-2-cyanoanilino)benzenesulfonamide

3-amino-5-(4-bromo-2-cyanoanilino)benzenesulfonamide (PubChem CID 82692013) has the molecular formula C13H11BrN4O2S and a molecular weight of 367.23 g/mol. Its IUPAC name is 3-amino-5-(4-bromo-2-cyanoanilino)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-(4-bromo-2-cyanoanilino)benzenesulfonamide
PubChem CID82692013
Molecular FormulaC13H11BrN4O2S
Molecular Weight367.23 g/mol
Exact Mass365.98
IUPAC Name3-amino-5-(4-bromo-2-cyanoanilino)benzenesulfonamide
SMILESN#Cc1cc(Br)ccc1Nc1cc(N)cc(S(N)(=O)=O)c1
InChIInChI=1S/C13H11BrN4O2S/c14-9-1-2-13(8(3-9)7-15)18-11-4-10(16)5-12(6-11)21(17,19)20/h1-6,18H,16H2,(H2,17,19,20)
InChIKeyHSGKPWGDEBYHOL-UHFFFAOYSA-N
XLogP2.29
TPSA122.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 52.29
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-(3-amino-5-methoxyanilino)-5-bromobenzonitrile
CID 82702337
5-amino-2-(4-bromo-2-cyanoanilino)benzenesulfonamide
CID 82692015
4-bromo-2-cyano-1-(sulfamoylamino)benzene
CID 67402187
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
CID 82702495
2-(3-amino-5-methylanilino)-4-bromobenzonitrile
CID 107797158
3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide
CID 133407160
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405
3-amino-5-(4-bromo-2,6-dimethylanilino)benzenesulfonamide
CID 65468682
3-amino-5-(4-fluoro-2-iodoanilino)benzenesulfonamide
CID 79769202
3-amino-4-bromo-N-(4-bromo-2-cyanophenyl)benzenesulfonamide
CID 82693272
5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile
CID 82698059
5-bromo-2-(3,4-dimethylanilino)benzonitrile
CID 114890407

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-bromo-2-cyanoanilino)benzenesulfonamide?
The IUPAC name of 3-amino-5-(4-bromo-2-cyanoanilino)benzenesulfonamide (CID 82692013) is 3-amino-5-(4-bromo-2-cyanoanilino)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-(4-bromo-2-cyanoanilino)benzenesulfonamide?
The canonical SMILES for 3-amino-5-(4-bromo-2-cyanoanilino)benzenesulfonamide is N#Cc1cc(Br)ccc1Nc1cc(N)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-(4-bromo-2-cyanoanilino)benzenesulfonamide?
The InChIKey is HSGKPWGDEBYHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O2S/c14-9-1-2-13(8(3-9)7-15)18-11-4-10(16)5-12(6-11)21(17,19)20/h1-6,18H,16H2,(H2,17,19,20).
What are the key properties of 3-amino-5-(4-bromo-2-cyanoanilino)benzenesulfonamide?
3-amino-5-(4-bromo-2-cyanoanilino)benzenesulfonamide has a molecular weight of 367.23 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-bromo-2-cyanoanilino)benzenesulfonamide is sourced from PubChem (CID 82692013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).