3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide

C14H12BrN3O2S — CID 115329223

IUPAC3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
SMILESN#CCc1ccc(NS(=O)(=O)c2ccc(Br)c(N)c2)cc1
InChIInChI=1S/C14H12BrN3O2S/c15-13-6-5-12(9-14(13)17)21(19,20)18-11-3-1-10(2-4-11)7-8-16/h1-6,9,18H,7,17H2
InChIKeySPFCOZCTVFWIIZ-UHFFFAOYSA-N
MW366.24 g/mol
LogP2.90
Rot. Bonds4

About 3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide

3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide (PubChem CID 115329223) has the molecular formula C14H12BrN3O2S and a molecular weight of 366.24 g/mol. Its IUPAC name is 3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
PubChem CID115329223
Molecular FormulaC14H12BrN3O2S
Molecular Weight366.24 g/mol
Exact Mass364.98
IUPAC Name3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
SMILESN#CCc1ccc(NS(=O)(=O)c2ccc(Br)c(N)c2)cc1
InChIInChI=1S/C14H12BrN3O2S/c15-13-6-5-12(9-14(13)17)21(19,20)18-11-3-1-10(2-4-11)7-8-16/h1-6,9,18H,7,17H2
InChIKeySPFCOZCTVFWIIZ-UHFFFAOYSA-N
XLogP2.90
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 52.90
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-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide
CID 62058676
3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 106605805
4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 62057983
3-amino-4-bromo-N-[4-(2-hydroxyethyl)phenyl]benzenesulfonamide
CID 115329060
4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 25036783
N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide
CID 25042511
3-amino-4-bromo-N-(4-methylsulfanylphenyl)benzenesulfonamide
CID 115328665
3-amino-4-bromo-N-thiophen-3-ylbenzenesulfonamide
CID 115329583
3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide
CID 115328671
N-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 107334284
3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide
CID 2975219
3-amino-4-bromo-N-(4-bromo-2-cyanophenyl)benzenesulfonamide
CID 82693272

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide (CID 115329223) is 3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide is N#CCc1ccc(NS(=O)(=O)c2ccc(Br)c(N)c2)cc1.
What is the InChIKey of 3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide?
The InChIKey is SPFCOZCTVFWIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2S/c15-13-6-5-12(9-14(13)17)21(19,20)18-11-3-1-10(2-4-11)7-8-16/h1-6,9,18H,7,17H2.
What are the key properties of 3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide?
3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide has a molecular weight of 366.24 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 115329223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).