5-bromo-2-(tert-butylsulfamoylamino)benzonitrile

C11H14BrN3O2S — CID 114808012

IUPAC5-bromo-2-(tert-butylsulfamoylamino)benzonitrile
SMILESCC(C)(C)NS(=O)(=O)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C11H14BrN3O2S/c1-11(2,3)15-18(16,17)14-10-5-4-9(12)6-8(10)7-13/h4-6,14-15H,1-3H3
InChIKeyFKHGLVSUGGDHQV-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.37
Rot. Bonds3

About 5-bromo-2-(tert-butylsulfamoylamino)benzonitrile

5-bromo-2-(tert-butylsulfamoylamino)benzonitrile (PubChem CID 114808012) has the molecular formula C11H14BrN3O2S and a molecular weight of 332.22 g/mol. Its IUPAC name is 5-bromo-2-(tert-butylsulfamoylamino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(tert-butylsulfamoylamino)benzonitrile
PubChem CID114808012
Molecular FormulaC11H14BrN3O2S
Molecular Weight332.22 g/mol
Exact Mass331.00
IUPAC Name5-bromo-2-(tert-butylsulfamoylamino)benzonitrile
SMILESCC(C)(C)NS(=O)(=O)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C11H14BrN3O2S/c1-11(2,3)15-18(16,17)14-10-5-4-9(12)6-8(10)7-13/h4-6,14-15H,1-3H3
InChIKeyFKHGLVSUGGDHQV-UHFFFAOYSA-N
XLogP2.37
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(tert-butylsulfamoylamino)benzonitrile
CID 114807626
4-bromo-2-cyano-1-(sulfamoylamino)benzene
CID 67402187
4-bromo-N-(4-bromo-2-cyanophenyl)-2-chlorobenzenesulfonamide
CID 82695339
N-(4-bromo-2-cyanophenyl)-4-cyanobenzenesulfonamide
CID 82694174
4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbenzenesulfonamide
CID 82692234
N-(4-bromo-2-cyanophenyl)-5-methylthiophene-2-sulfonamide
CID 82708384
5-bromo-2-(prop-2-ynylamino)benzonitrile
CID 82708252
4-amino-N-(4-bromo-2-cyanophenyl)-2-fluorobenzenesulfonamide
CID 82692232
5-amino-2-(4-bromo-2-cyanoanilino)benzenesulfonamide
CID 82692015
2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide
CID 114175304
3-amino-4-bromo-N-(4-bromo-2-cyanophenyl)benzenesulfonamide
CID 82693272
N-(4-bromo-2-cyanophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 82708048

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(tert-butylsulfamoylamino)benzonitrile?
The IUPAC name of 5-bromo-2-(tert-butylsulfamoylamino)benzonitrile (CID 114808012) is 5-bromo-2-(tert-butylsulfamoylamino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(tert-butylsulfamoylamino)benzonitrile?
The canonical SMILES for 5-bromo-2-(tert-butylsulfamoylamino)benzonitrile is CC(C)(C)NS(=O)(=O)Nc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-(tert-butylsulfamoylamino)benzonitrile?
The InChIKey is FKHGLVSUGGDHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2S/c1-11(2,3)15-18(16,17)14-10-5-4-9(12)6-8(10)7-13/h4-6,14-15H,1-3H3.
What are the key properties of 5-bromo-2-(tert-butylsulfamoylamino)benzonitrile?
5-bromo-2-(tert-butylsulfamoylamino)benzonitrile has a molecular weight of 332.22 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(tert-butylsulfamoylamino)benzonitrile is sourced from PubChem (CID 114808012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).