4-amino-3-bromo-N-(2-cyano-3-methylphenyl)benzenesulfonamide

C14H12BrN3O2S — CID 107802523

IUPAC4-amino-3-bromo-N-(2-cyano-3-methylphenyl)benzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(N)c(Br)c2)c1C#N
InChIInChI=1S/C14H12BrN3O2S/c1-9-3-2-4-14(11(9)8-16)18-21(19,20)10-5-6-13(17)12(15)7-10/h2-7,18H,17H2,1H3
InChIKeySLWQFAZOXBRDKH-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.01
Rot. Bonds3

About 4-amino-3-bromo-N-(2-cyano-3-methylphenyl)benzenesulfonamide

4-amino-3-bromo-N-(2-cyano-3-methylphenyl)benzenesulfonamide (PubChem CID 107802523) has the molecular formula C14H12BrN3O2S and a molecular weight of 366.24 g/mol. Its IUPAC name is 4-amino-3-bromo-N-(2-cyano-3-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-bromo-N-(2-cyano-3-methylphenyl)benzenesulfonamide
PubChem CID107802523
Molecular FormulaC14H12BrN3O2S
Molecular Weight366.24 g/mol
Exact Mass364.98
IUPAC Name4-amino-3-bromo-N-(2-cyano-3-methylphenyl)benzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(N)c(Br)c2)c1C#N
InChIInChI=1S/C14H12BrN3O2S/c1-9-3-2-4-14(11(9)8-16)18-21(19,20)10-5-6-13(17)12(15)7-10/h2-7,18H,17H2,1H3
InChIKeySLWQFAZOXBRDKH-UHFFFAOYSA-N
XLogP3.01
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-cyano-3-methylphenyl)benzenesulfonamide
CID 107802519
4-bromo-N-(2-cyano-3-fluorophenyl)-3-methylbenzenesulfonamide
CID 60823914
5-bromo-N-(2-cyano-3-methylphenyl)pyridine-3-sulfonamide
CID 103920613
3-amino-4-bromo-N-(2-cyano-3-fluorophenyl)benzenesulfonamide
CID 115328819
4-amino-N-(2-cyano-3-fluorophenyl)-3-fluorobenzenesulfonamide
CID 82845262
4-amino-N-(2-bromo-4-cyanophenyl)-3-methylbenzenesulfonamide
CID 107796855
4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbenzenesulfonamide
CID 82692234
3-bromo-2-chloro-N-(2-cyano-3-methylphenyl)benzenesulfonamide
CID 100616708
4-amino-3-bromo-N-(2-bromo-5-methylphenyl)benzenesulfonamide
CID 82761297
4-amino-3-bromo-N-(4-chloro-2-methylphenyl)benzenesulfonamide
CID 62058293
4-amino-N-(2-bromo-3-chlorophenyl)-3-methylbenzenesulfonamide
CID 103477272
3-amino-4-bromo-N-(5-cyano-2-methylphenyl)benzenesulfonamide
CID 115329217

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-N-(2-cyano-3-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-amino-3-bromo-N-(2-cyano-3-methylphenyl)benzenesulfonamide (CID 107802523) is 4-amino-3-bromo-N-(2-cyano-3-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-3-bromo-N-(2-cyano-3-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-amino-3-bromo-N-(2-cyano-3-methylphenyl)benzenesulfonamide is Cc1cccc(NS(=O)(=O)c2ccc(N)c(Br)c2)c1C#N.
What is the InChIKey of 4-amino-3-bromo-N-(2-cyano-3-methylphenyl)benzenesulfonamide?
The InChIKey is SLWQFAZOXBRDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2S/c1-9-3-2-4-14(11(9)8-16)18-21(19,20)10-5-6-13(17)12(15)7-10/h2-7,18H,17H2,1H3.
What are the key properties of 4-amino-3-bromo-N-(2-cyano-3-methylphenyl)benzenesulfonamide?
4-amino-3-bromo-N-(2-cyano-3-methylphenyl)benzenesulfonamide has a molecular weight of 366.24 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-N-(2-cyano-3-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 107802523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).