5-bromo-N-(2-cyano-2-methylpropyl)-2-methoxybenzenesulfonamide

C12H15BrN2O3S — CID 113372044

IUPAC5-bromo-N-(2-cyano-2-methylpropyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCC(C)(C)C#N
InChIInChI=1S/C12H15BrN2O3S/c1-12(2,7-14)8-15-19(16,17)11-6-9(13)4-5-10(11)18-3/h4-6,15H,8H2,1-3H3
InChIKeyWVKPXYSJYWHQFM-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.29
Rot. Bonds5

About 5-bromo-N-(2-cyano-2-methylpropyl)-2-methoxybenzenesulfonamide

5-bromo-N-(2-cyano-2-methylpropyl)-2-methoxybenzenesulfonamide (PubChem CID 113372044) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 5-bromo-N-(2-cyano-2-methylpropyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(2-cyano-2-methylpropyl)-2-methoxybenzenesulfonamide
PubChem CID113372044
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name5-bromo-N-(2-cyano-2-methylpropyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCC(C)(C)C#N
InChIInChI=1S/C12H15BrN2O3S/c1-12(2,7-14)8-15-19(16,17)11-6-9(13)4-5-10(11)18-3/h4-6,15H,8H2,1-3H3
InChIKeyWVKPXYSJYWHQFM-UHFFFAOYSA-N
XLogP2.29
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-methylpropyl)-5-bromo-2-methoxybenzenesulfonamide
CID 113282767
5-bromo-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 27245863
5-bromo-N-(5-hydroxy-2,2-dimethylpentyl)-2-methoxybenzenesulfonamide
CID 103896638
5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide
CID 25047268
5-bromo-2-methoxy-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 3859301
5-bromo-2-methoxy-N-(2-methylsulfinylethyl)benzenesulfonamide
CID 113237489
5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide
CID 115638749
5-bromo-2-methoxy-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120824611
5-bromo-2-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
CID 47429872
5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63960993
ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate
CID 3787204
N-[(1-aminocycloheptyl)methyl]-5-bromo-2-methoxybenzenesulfonamide;hydrochloride
CID 119998568

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-cyano-2-methylpropyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-bromo-N-(2-cyano-2-methylpropyl)-2-methoxybenzenesulfonamide (CID 113372044) is 5-bromo-N-(2-cyano-2-methylpropyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(2-cyano-2-methylpropyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-bromo-N-(2-cyano-2-methylpropyl)-2-methoxybenzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)NCC(C)(C)C#N.
What is the InChIKey of 5-bromo-N-(2-cyano-2-methylpropyl)-2-methoxybenzenesulfonamide?
The InChIKey is WVKPXYSJYWHQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-12(2,7-14)8-15-19(16,17)11-6-9(13)4-5-10(11)18-3/h4-6,15H,8H2,1-3H3.
What are the key properties of 5-bromo-N-(2-cyano-2-methylpropyl)-2-methoxybenzenesulfonamide?
5-bromo-N-(2-cyano-2-methylpropyl)-2-methoxybenzenesulfonamide has a molecular weight of 347.23 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-cyano-2-methylpropyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 113372044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).