3-benzylsulfonyl-N,N,4-trimethylaniline

C16H19NO2S — CID 20704883

IUPAC3-benzylsulfonyl-N,N,4-trimethylaniline
SMILESCc1ccc(N(C)C)cc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H19NO2S/c1-13-9-10-15(17(2)3)11-16(13)20(18,19)12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
InChIKeyRELYYRVDGUINJY-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.03
Rot. Bonds4

About 3-benzylsulfonyl-N,N,4-trimethylaniline

3-benzylsulfonyl-N,N,4-trimethylaniline (PubChem CID 20704883) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-benzylsulfonyl-N,N,4-trimethylaniline.

Molecular Properties

Compound Name3-benzylsulfonyl-N,N,4-trimethylaniline
PubChem CID20704883
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name3-benzylsulfonyl-N,N,4-trimethylaniline
SMILESCc1ccc(N(C)C)cc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H19NO2S/c1-13-9-10-15(17(2)3)11-16(13)20(18,19)12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
InChIKeyRELYYRVDGUINJY-UHFFFAOYSA-N
XLogP3.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,5-dimethylphenyl)sulfonylmethyl]pyridine
CID 91652487
4-benzylsulfonyl-2-methylaniline
CID 81182009
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CID 8513731
1,4-bis(benzylsulfonyl)anthracene-9,10-dione
CID 141242164
3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid
CID 43140792
3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81190113
[4-[(5-tert-butyl-2-methylphenyl)sulfonylmethyl]phenyl]methanol
CID 110004753
3-[2-benzyl-4-(dimethylamino)phenyl]sulfonyl-2,2-dimethylpropanal
CID 59962532
3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile
CID 60731180
4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline
CID 81191026
3-(diethylsulfamoyl)-N,4-dimethyl-N-(3-phenylpropyl)benzamide
CID 55710404
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-phenylmethanesulfonamide
CID 110752878

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-N,N,4-trimethylaniline?
The IUPAC name of 3-benzylsulfonyl-N,N,4-trimethylaniline (CID 20704883) is 3-benzylsulfonyl-N,N,4-trimethylaniline.
What is the SMILES notation for 3-benzylsulfonyl-N,N,4-trimethylaniline?
The canonical SMILES for 3-benzylsulfonyl-N,N,4-trimethylaniline is Cc1ccc(N(C)C)cc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 3-benzylsulfonyl-N,N,4-trimethylaniline?
The InChIKey is RELYYRVDGUINJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-13-9-10-15(17(2)3)11-16(13)20(18,19)12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3.
What are the key properties of 3-benzylsulfonyl-N,N,4-trimethylaniline?
3-benzylsulfonyl-N,N,4-trimethylaniline has a molecular weight of 289.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-N,N,4-trimethylaniline is sourced from PubChem (CID 20704883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).