N-[cyano-(2-methylphenyl)methyl]-4-methylbenzenesulfonamide

C16H16N2O2S — CID 135070993

IUPACN-[cyano-(2-methylphenyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C#N)c2ccccc2C)cc1
InChIInChI=1S/C16H16N2O2S/c1-12-7-9-14(10-8-12)21(19,20)18-16(11-17)15-6-4-3-5-13(15)2/h3-10,16,18H,1-2H3
InChIKeyGLVAPJGJYYNUHR-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.85
Rot. Bonds4

About N-[cyano-(2-methylphenyl)methyl]-4-methylbenzenesulfonamide

N-[cyano-(2-methylphenyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 135070993) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[cyano-(2-methylphenyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[cyano-(2-methylphenyl)methyl]-4-methylbenzenesulfonamide
PubChem CID135070993
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameN-[cyano-(2-methylphenyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C#N)c2ccccc2C)cc1
InChIInChI=1S/C16H16N2O2S/c1-12-7-9-14(10-8-12)21(19,20)18-16(11-17)15-6-4-3-5-13(15)2/h3-10,16,18H,1-2H3
InChIKeyGLVAPJGJYYNUHR-UHFFFAOYSA-N
XLogP2.85
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide
CID 16754095
N-[cyano-(2-methylphenyl)methyl]methanesulfonamide
CID 82114947
N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide
CID 53465731
N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide
CID 44521252
N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide
CID 110664230
N-[cyano-(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 71417579
N-[cyano(phenyl)methyl]-4-fluorobenzenesulfonamide
CID 3876114
4-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 26944548
N-[(1R)-1-(2-bromophenyl)but-3-ynyl]-4-methylbenzenesulfonamide
CID 154710736
N-[1-(2-bromophenyl)-2-hydroxyethyl]-4-methylbenzenesulfonamide
CID 171590028
N-[2-methoxy-2-(2-methylphenyl)ethyl]-4-methylbenzenesulfonamide
CID 90598840
4-methyl-N-(2-methyl-6-propan-2-ylphenyl)benzenesulfonamide
CID 2804542

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2-methylphenyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[cyano-(2-methylphenyl)methyl]-4-methylbenzenesulfonamide (CID 135070993) is N-[cyano-(2-methylphenyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[cyano-(2-methylphenyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[cyano-(2-methylphenyl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C#N)c2ccccc2C)cc1.
What is the InChIKey of N-[cyano-(2-methylphenyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is GLVAPJGJYYNUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-12-7-9-14(10-8-12)21(19,20)18-16(11-17)15-6-4-3-5-13(15)2/h3-10,16,18H,1-2H3.
What are the key properties of N-[cyano-(2-methylphenyl)methyl]-4-methylbenzenesulfonamide?
N-[cyano-(2-methylphenyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 300.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2-methylphenyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135070993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).