3-(methylsulfonylmethyl)-N-prop-1-en-2-ylaniline

C11H15NO2S — CID 163663288

IUPAC3-(methylsulfonylmethyl)-N-prop-1-en-2-ylaniline
SMILESC=C(C)Nc1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C11H15NO2S/c1-9(2)12-11-6-4-5-10(7-11)8-15(3,13)14/h4-7,12H,1,8H2,2-3H3
InChIKeyIWFIOOJCCXOFIM-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.18
Rot. Bonds4

About 3-(methylsulfonylmethyl)-N-prop-1-en-2-ylaniline

3-(methylsulfonylmethyl)-N-prop-1-en-2-ylaniline (PubChem CID 163663288) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)-N-prop-1-en-2-ylaniline.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)-N-prop-1-en-2-ylaniline
PubChem CID163663288
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name3-(methylsulfonylmethyl)-N-prop-1-en-2-ylaniline
SMILESC=C(C)Nc1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C11H15NO2S/c1-9(2)12-11-6-4-5-10(7-11)8-15(3,13)14/h4-7,12H,1,8H2,2-3H3
InChIKeyIWFIOOJCCXOFIM-UHFFFAOYSA-N
XLogP2.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate
CID 160690063
3-ethyl-N-prop-1-en-2-ylaniline
CID 143032511
(2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide
CID 119756858
4-bromo-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 51128969
3-amino-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]-3-phenylpropanamide
CID 86813957
1-(4-methoxybutyl)-3-[3-(methylsulfonylmethyl)phenyl]urea
CID 60603415
(2R,3S)-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]morpholine-3-carboxamide
CID 120928654
3-(prop-1-en-2-ylamino)phenol
CID 143950523
2-(N-methylanilino)-N-[3-(methylsulfonylmethyl)phenyl]benzamide
CID 86872640
3-amino-N-[3-(methylsulfonylmethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119756848
2-[3-(methylsulfonylmethyl)phenyl]ethanol
CID 117305725
1-ethyl-N-[3-(methylsulfonylmethyl)phenyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 71935421

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethyl)-N-prop-1-en-2-ylaniline?
The IUPAC name of 3-(methylsulfonylmethyl)-N-prop-1-en-2-ylaniline (CID 163663288) is 3-(methylsulfonylmethyl)-N-prop-1-en-2-ylaniline.
What is the SMILES notation for 3-(methylsulfonylmethyl)-N-prop-1-en-2-ylaniline?
The canonical SMILES for 3-(methylsulfonylmethyl)-N-prop-1-en-2-ylaniline is C=C(C)Nc1cccc(CS(C)(=O)=O)c1.
What is the InChIKey of 3-(methylsulfonylmethyl)-N-prop-1-en-2-ylaniline?
The InChIKey is IWFIOOJCCXOFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-9(2)12-11-6-4-5-10(7-11)8-15(3,13)14/h4-7,12H,1,8H2,2-3H3.
What are the key properties of 3-(methylsulfonylmethyl)-N-prop-1-en-2-ylaniline?
3-(methylsulfonylmethyl)-N-prop-1-en-2-ylaniline has a molecular weight of 225.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)-N-prop-1-en-2-ylaniline is sourced from PubChem (CID 163663288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).