2,4-dimethyl-N-[[2-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]aniline

C23H25NO2S — CID 58287501

IUPAC2,4-dimethyl-N-[[2-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]aniline
SMILESCc1ccc(S(=O)(=O)Cc2ccccc2CNc2ccc(C)cc2C)cc1
InChIInChI=1S/C23H25NO2S/c1-17-8-11-22(12-9-17)27(25,26)16-21-7-5-4-6-20(21)15-24-23-13-10-18(2)14-19(23)3/h4-14,24H,15-16H2,1-3H3
InChIKeyCLEKKLJHBDBTLF-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.20
Rot. Bonds6

About 2,4-dimethyl-N-[[2-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]aniline

2,4-dimethyl-N-[[2-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]aniline (PubChem CID 58287501) has the molecular formula C23H25NO2S and a molecular weight of 379.53 g/mol. Its IUPAC name is 2,4-dimethyl-N-[[2-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]aniline.

Molecular Properties

Compound Name2,4-dimethyl-N-[[2-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]aniline
PubChem CID58287501
Molecular FormulaC23H25NO2S
Molecular Weight379.53 g/mol
Exact Mass379.16
IUPAC Name2,4-dimethyl-N-[[2-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]aniline
SMILESCc1ccc(S(=O)(=O)Cc2ccccc2CNc2ccc(C)cc2C)cc1
InChIInChI=1S/C23H25NO2S/c1-17-8-11-22(12-9-17)27(25,26)16-21-7-5-4-6-20(21)15-24-23-13-10-18(2)14-19(23)3/h4-14,24H,15-16H2,1-3H3
InChIKeyCLEKKLJHBDBTLF-UHFFFAOYSA-N
XLogP5.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trimethyl-[[2-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]silane
CID 14935093
N-[(2-ethoxyphenyl)methyl]-2,4-dimethylaniline
CID 29274401
1-N-[(2-ethylphenyl)methyl]-4-methylbenzene-1,2-diamine
CID 64682149
N-[(2-ethylphenyl)methyl]-2-fluoro-4-methylaniline
CID 63422204
2,4-dimethyl-N-[2-(2-methylphenyl)ethyl]aniline
CID 54796543
N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline
CID 63418099
N-[(2-ethylphenyl)methyl]-2-fluoro-5-methylaniline
CID 63422344
N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethylaniline
CID 114075335
2,4-dimethyl-N-[(1-methylindol-3-yl)methyl]aniline
CID 107234529
4-[(2-ethylphenyl)methylamino]-3-fluorobenzenesulfonamide
CID 64693654
N-[(2,5-dimethylphenyl)methyl]-4-ethylsulfonylaniline
CID 60711317
3-(benzenesulfonyl)-N-(2,4-dimethylphenyl)propanamide
CID 17310093

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[[2-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]aniline?
The IUPAC name of 2,4-dimethyl-N-[[2-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]aniline (CID 58287501) is 2,4-dimethyl-N-[[2-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]aniline.
What is the SMILES notation for 2,4-dimethyl-N-[[2-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]aniline?
The canonical SMILES for 2,4-dimethyl-N-[[2-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]aniline is Cc1ccc(S(=O)(=O)Cc2ccccc2CNc2ccc(C)cc2C)cc1.
What is the InChIKey of 2,4-dimethyl-N-[[2-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]aniline?
The InChIKey is CLEKKLJHBDBTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2S/c1-17-8-11-22(12-9-17)27(25,26)16-21-7-5-4-6-20(21)15-24-23-13-10-18(2)14-19(23)3/h4-14,24H,15-16H2,1-3H3.
What are the key properties of 2,4-dimethyl-N-[[2-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]aniline?
2,4-dimethyl-N-[[2-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]aniline has a molecular weight of 379.53 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[[2-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]aniline is sourced from PubChem (CID 58287501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).