N-[(4-methylphenyl)methyl]-4-methylsulfanylbenzenesulfonamide

C15H17NO2S2 — CID 1251487

IUPACN-[(4-methylphenyl)methyl]-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C15H17NO2S2/c1-12-3-5-13(6-4-12)11-16-20(17,18)15-9-7-14(19-2)8-10-15/h3-10,16H,11H2,1-2H3
InChIKeyUPSCEJSTCMZAMS-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.20
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-4-methylsulfanylbenzenesulfonamide

N-[(4-methylphenyl)methyl]-4-methylsulfanylbenzenesulfonamide (PubChem CID 1251487) has the molecular formula C15H17NO2S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-4-methylsulfanylbenzenesulfonamide
PubChem CID1251487
Molecular FormulaC15H17NO2S2
Molecular Weight307.44 g/mol
Exact Mass307.07
IUPAC NameN-[(4-methylphenyl)methyl]-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C15H17NO2S2/c1-12-3-5-13(6-4-12)11-16-20(17,18)15-9-7-14(19-2)8-10-15/h3-10,16H,11H2,1-2H3
InChIKeyUPSCEJSTCMZAMS-UHFFFAOYSA-N
XLogP3.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

p-Toluenesulfonamide, N-benzyl-
CID 95801
Benzenesulfonamide, N-benzyl-
CID 95236
4-(Benzenesulfonamidomethyl)benzene-1-sulfonamide
CID 724642
4-Methylsulfonylbenzylamine
CID 57421
N-(1-Phenylethyl)benzenesulfonamide
CID 99969
4-[2-[(4-Methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide
CID 4719675
5-methyl-N-(4-methylbenzyl)thiophene-2-sulfonamide
CID 2148031
4-methyl-N-[(4-sulfamoylphenyl)methyl]benzene-1-sulfonamide
CID 2525511
(2-Methanesulfonylphenyl)methanamine
CID 16218335
(4-(Methanesulfonylmethyl)phenyl)methanamine
CID 45791392
N-(2-methylbenzyl)-4-(methylsulfanyl)benzenesulfonamide
CID 789722
N-benzyl-N-methyl-4-(methylthio)benzenesulfonamide
CID 967344

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-4-methylsulfanylbenzenesulfonamide (CID 1251487) is N-[(4-methylphenyl)methyl]-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-4-methylsulfanylbenzenesulfonamide is CSc1ccc(S(=O)(=O)NCc2ccc(C)cc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-methylsulfanylbenzenesulfonamide?
The InChIKey is UPSCEJSTCMZAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S2/c1-12-3-5-13(6-4-12)11-16-20(17,18)15-9-7-14(19-2)8-10-15/h3-10,16H,11H2,1-2H3.
What are the key properties of N-[(4-methylphenyl)methyl]-4-methylsulfanylbenzenesulfonamide?
N-[(4-methylphenyl)methyl]-4-methylsulfanylbenzenesulfonamide has a molecular weight of 307.44 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 1251487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).