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

C13H11BrN4O2S — CID 82692015

IUPAC5-amino-2-(4-bromo-2-cyanoanilino)benzenesulfonamide
SMILESN#Cc1cc(Br)ccc1Nc1ccc(N)cc1S(N)(=O)=O
InChIInChI=1S/C13H11BrN4O2S/c14-9-1-3-11(8(5-9)7-15)18-12-4-2-10(16)6-13(12)21(17,19)20/h1-6,18H,16H2,(H2,17,19,20)
InChIKeyYYRBNIFWOQGXIY-UHFFFAOYSA-N
MW367.23 g/mol
LogP2.29
Rot. Bonds3

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

5-amino-2-(4-bromo-2-cyanoanilino)benzenesulfonamide (PubChem CID 82692015) has the molecular formula C13H11BrN4O2S and a molecular weight of 367.23 g/mol. Its IUPAC name is 5-amino-2-(4-bromo-2-cyanoanilino)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-(4-bromo-2-cyanoanilino)benzenesulfonamide
PubChem CID82692015
Molecular FormulaC13H11BrN4O2S
Molecular Weight367.23 g/mol
Exact Mass365.98
IUPAC Name5-amino-2-(4-bromo-2-cyanoanilino)benzenesulfonamide
SMILESN#Cc1cc(Br)ccc1Nc1ccc(N)cc1S(N)(=O)=O
InChIInChI=1S/C13H11BrN4O2S/c14-9-1-3-11(8(5-9)7-15)18-12-4-2-10(16)6-13(12)21(17,19)20/h1-6,18H,16H2,(H2,17,19,20)
InChIKeyYYRBNIFWOQGXIY-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

4-amino-N-(4-bromo-2-cyanophenyl)-2-fluorobenzenesulfonamide
CID 82692232
3-amino-5-(4-bromo-2-cyanoanilino)benzenesulfonamide
CID 82692013
5-amino-2-(2-chloro-4-cyanoanilino)benzenesulfonamide
CID 107807019
4-bromo-2-cyano-1-(sulfamoylamino)benzene
CID 67402187
5-amino-2-(2-cyano-3-methylanilino)benzenesulfonamide
CID 107802604
2-[(7-aminoquinolin-4-yl)amino]-5-bromobenzonitrile
CID 103001604
5-bromo-2-(tert-butylsulfamoylamino)benzonitrile
CID 114808012
5-amino-2-bromo-N-(2-cyanophenyl)benzenesulfonamide
CID 65201755
5-amino-2-(3-bromo-4-fluoroanilino)benzenesulfonamide
CID 104775562
N-(4-amino-2-cyanophenyl)-2,5-dibromobenzamide
CID 114367683
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405
3-amino-4-bromo-N-(4-bromo-2-cyanophenyl)benzenesulfonamide
CID 82693272

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-bromo-2-cyanoanilino)benzenesulfonamide?
The IUPAC name of 5-amino-2-(4-bromo-2-cyanoanilino)benzenesulfonamide (CID 82692015) is 5-amino-2-(4-bromo-2-cyanoanilino)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-(4-bromo-2-cyanoanilino)benzenesulfonamide?
The canonical SMILES for 5-amino-2-(4-bromo-2-cyanoanilino)benzenesulfonamide is N#Cc1cc(Br)ccc1Nc1ccc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-2-(4-bromo-2-cyanoanilino)benzenesulfonamide?
The InChIKey is YYRBNIFWOQGXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O2S/c14-9-1-3-11(8(5-9)7-15)18-12-4-2-10(16)6-13(12)21(17,19)20/h1-6,18H,16H2,(H2,17,19,20).
What are the key properties of 5-amino-2-(4-bromo-2-cyanoanilino)benzenesulfonamide?
5-amino-2-(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 5-amino-2-(4-bromo-2-cyanoanilino)benzenesulfonamide is sourced from PubChem (CID 82692015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).