N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2,4-bis(methylsulfonyl)aniline

C18H24N2O4S2 — CID 133385906

IUPACN-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2,4-bis(methylsulfonyl)aniline
SMILESCN(C)c1cccc(CN(C)c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)c1
InChIInChI=1S/C18H24N2O4S2/c1-19(2)15-8-6-7-14(11-15)13-20(3)17-10-9-16(25(4,21)22)12-18(17)26(5,23)24/h6-12H,13H2,1-5H3
InChIKeyLQINBMCIUVMXIV-UHFFFAOYSA-N
MW396.53 g/mol
LogP2.20
Rot. Bonds6

About N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2,4-bis(methylsulfonyl)aniline

N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2,4-bis(methylsulfonyl)aniline (PubChem CID 133385906) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2,4-bis(methylsulfonyl)aniline.

Molecular Properties

Compound NameN-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2,4-bis(methylsulfonyl)aniline
PubChem CID133385906
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC NameN-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2,4-bis(methylsulfonyl)aniline
SMILESCN(C)c1cccc(CN(C)c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)c1
InChIInChI=1S/C18H24N2O4S2/c1-19(2)15-8-6-7-14(11-15)13-20(3)17-10-9-16(25(4,21)22)12-18(17)26(5,23)24/h6-12H,13H2,1-5H3
InChIKeyLQINBMCIUVMXIV-UHFFFAOYSA-N
XLogP2.20
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[(4-methylphenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 17424726
N,N-dimethyl-3-[(N-methylanilino)methyl]aniline
CID 99811191
N-benzyl-2-fluoro-N-methyl-4-methylsulfonylaniline
CID 3874666
N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline
CID 133385896
2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile
CID 133385731
6-[[3-(dimethylamino)phenyl]methyl-methylamino]-N-methylpyridine-3-sulfonamide
CID 133385875
4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-methylsulfonylbenzenesulfonamide
CID 56563992
N-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline
CID 133393071
N-cyclohexyl-N-methyl-2,4-bis(methylsulfonyl)aniline
CID 17420233
N-[(1S)-2,2-dimethylcyclopropyl]-N-methyl-2,4-bis(methylsulfonyl)aniline
CID 100695188
N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine
CID 133385878
4-[[3-(dimethylamino)phenyl]methyl-methylamino]benzonitrile
CID 133385857

Frequently Asked Questions

What is the IUPAC name of N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2,4-bis(methylsulfonyl)aniline?
The IUPAC name of N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2,4-bis(methylsulfonyl)aniline (CID 133385906) is N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2,4-bis(methylsulfonyl)aniline.
What is the SMILES notation for N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2,4-bis(methylsulfonyl)aniline?
The canonical SMILES for N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2,4-bis(methylsulfonyl)aniline is CN(C)c1cccc(CN(C)c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)c1.
What is the InChIKey of N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2,4-bis(methylsulfonyl)aniline?
The InChIKey is LQINBMCIUVMXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c1-19(2)15-8-6-7-14(11-15)13-20(3)17-10-9-16(25(4,21)22)12-18(17)26(5,23)24/h6-12H,13H2,1-5H3.
What are the key properties of N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2,4-bis(methylsulfonyl)aniline?
N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2,4-bis(methylsulfonyl)aniline has a molecular weight of 396.53 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2,4-bis(methylsulfonyl)aniline is sourced from PubChem (CID 133385906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).