N-methyl-N-[(4-methylphenyl)methyl]-2,4-bis(methylsulfonyl)aniline

C17H21NO4S2 — CID 17424726

IUPACN-methyl-N-[(4-methylphenyl)methyl]-2,4-bis(methylsulfonyl)aniline
SMILESCc1ccc(CN(C)c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C17H21NO4S2/c1-13-5-7-14(8-6-13)12-18(2)16-10-9-15(23(3,19)20)11-17(16)24(4,21)22/h5-11H,12H2,1-4H3
InChIKeyZTIBBKNTABJCHJ-UHFFFAOYSA-N
MW367.49 g/mol
LogP2.44
Rot. Bonds5

About N-methyl-N-[(4-methylphenyl)methyl]-2,4-bis(methylsulfonyl)aniline

N-methyl-N-[(4-methylphenyl)methyl]-2,4-bis(methylsulfonyl)aniline (PubChem CID 17424726) has the molecular formula C17H21NO4S2 and a molecular weight of 367.49 g/mol. Its IUPAC name is N-methyl-N-[(4-methylphenyl)methyl]-2,4-bis(methylsulfonyl)aniline.

Molecular Properties

Compound NameN-methyl-N-[(4-methylphenyl)methyl]-2,4-bis(methylsulfonyl)aniline
PubChem CID17424726
Molecular FormulaC17H21NO4S2
Molecular Weight367.49 g/mol
Exact Mass367.09
IUPAC NameN-methyl-N-[(4-methylphenyl)methyl]-2,4-bis(methylsulfonyl)aniline
SMILESCc1ccc(CN(C)c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C17H21NO4S2/c1-13-5-7-14(8-6-13)12-18(2)16-10-9-15(23(3,19)20)11-17(16)24(4,21)22/h5-11H,12H2,1-4H3
InChIKeyZTIBBKNTABJCHJ-UHFFFAOYSA-N
XLogP2.44
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2,4-bis(methylsulfonyl)aniline
CID 133385906
4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-methylsulfonylbenzenesulfonamide
CID 56563992
N-benzyl-2-fluoro-N-methyl-4-methylsulfonylaniline
CID 3874666
4-iodo-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 66065655
4-fluoro-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 28798518
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 9113320
N-cyclohexyl-N-methyl-2,4-bis(methylsulfonyl)aniline
CID 17420233
N-butyl-N-ethyl-2,4-bis(methylsulfonyl)aniline
CID 51284641
N-[(1S)-2,2-dimethylcyclopropyl]-N-methyl-2,4-bis(methylsulfonyl)aniline
CID 100695188
N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 9025602
2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682080
dichloromethane;1-methyl-4-methylsulfonylbenzene
CID 175095378

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-methylphenyl)methyl]-2,4-bis(methylsulfonyl)aniline?
The IUPAC name of N-methyl-N-[(4-methylphenyl)methyl]-2,4-bis(methylsulfonyl)aniline (CID 17424726) is N-methyl-N-[(4-methylphenyl)methyl]-2,4-bis(methylsulfonyl)aniline.
What is the SMILES notation for N-methyl-N-[(4-methylphenyl)methyl]-2,4-bis(methylsulfonyl)aniline?
The canonical SMILES for N-methyl-N-[(4-methylphenyl)methyl]-2,4-bis(methylsulfonyl)aniline is Cc1ccc(CN(C)c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)cc1.
What is the InChIKey of N-methyl-N-[(4-methylphenyl)methyl]-2,4-bis(methylsulfonyl)aniline?
The InChIKey is ZTIBBKNTABJCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S2/c1-13-5-7-14(8-6-13)12-18(2)16-10-9-15(23(3,19)20)11-17(16)24(4,21)22/h5-11H,12H2,1-4H3.
What are the key properties of N-methyl-N-[(4-methylphenyl)methyl]-2,4-bis(methylsulfonyl)aniline?
N-methyl-N-[(4-methylphenyl)methyl]-2,4-bis(methylsulfonyl)aniline has a molecular weight of 367.49 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methylphenyl)methyl]-2,4-bis(methylsulfonyl)aniline is sourced from PubChem (CID 17424726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).