N-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide

C15H13BrN2O2S — CID 79186001

IUPACN-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide
SMILESCc1cc(Br)ccc1NS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C15H13BrN2O2S/c1-11-10-13(16)4-7-15(11)18-21(19,20)14-5-2-12(3-6-14)8-9-17/h2-7,10,18H,8H2,1H3
InChIKeyUTTFYJVDAGSJBK-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.62
Rot. Bonds4

About N-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide

N-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide (PubChem CID 79186001) has the molecular formula C15H13BrN2O2S and a molecular weight of 365.25 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide
PubChem CID79186001
Molecular FormulaC15H13BrN2O2S
Molecular Weight365.25 g/mol
Exact Mass363.99
IUPAC NameN-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide
SMILESCc1cc(Br)ccc1NS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C15H13BrN2O2S/c1-11-10-13(16)4-7-15(11)18-21(19,20)14-5-2-12(3-6-14)8-9-17/h2-7,10,18H,8H2,1H3
InChIKeyUTTFYJVDAGSJBK-UHFFFAOYSA-N
XLogP3.62
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-2-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79186703
4-(cyanomethyl)-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide
CID 79185670
N-(4-bromo-2-methylphenyl)-4-tert-butylbenzenesulfonamide
CID 22774646
N-[5-cyano-2-(ethylamino)phenyl]-4-(cyanomethyl)benzenesulfonamide
CID 71852673
4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 79186466
N-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79185250
N-(2-bromo-3-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 103479577
N-(4-bromo-2-methylphenyl)-3,5-difluorobenzenesulfonamide
CID 46800107
4-[(4-bromophenyl)sulfonylamino]-N-(2,4-dimethylphenyl)benzenesulfonamide
CID 1312782
4-(cyanomethyl)-N-(2-iodophenyl)benzenesulfonamide
CID 79185029
N-(2,4-dimethylphenyl)-4-(methylaminomethyl)benzenesulfonamide
CID 28715386
N-(2-amino-6-methylphenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79185502

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide (CID 79186001) is N-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide is Cc1cc(Br)ccc1NS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide?
The InChIKey is UTTFYJVDAGSJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S/c1-11-10-13(16)4-7-15(11)18-21(19,20)14-5-2-12(3-6-14)8-9-17/h2-7,10,18H,8H2,1H3.
What are the key properties of N-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide?
N-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide has a molecular weight of 365.25 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide is sourced from PubChem (CID 79186001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).