N-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide

C12H15NO3S — CID 169465681

IUPACN-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H15NO3S/c1-10(14)13-8-4-6-11-5-3-7-12(9-11)17(2,15)16/h3-7,9H,8H2,1-2H3,(H,13,14)
InChIKeyDBYCBUGWNDYQAD-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.24
Rot. Bonds4

About N-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide

N-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide (PubChem CID 169465681) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is N-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide
PubChem CID169465681
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC NameN-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H15NO3S/c1-10(14)13-8-4-6-11-5-3-7-12(9-11)17(2,15)16/h3-7,9H,8H2,1-2H3,(H,13,14)
InChIKeyDBYCBUGWNDYQAD-UHFFFAOYSA-N
XLogP1.24
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methylsulfonylphenyl)but-3-enal
CID 170482085
3-(3-methylsulfonylphenyl)prop-2-ene-1-thiol
CID 169455384
N-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]acetamide
CID 169465046
4-(3-methylsulfonylphenyl)but-3-ene-1-thiol
CID 170478553
N-[3-[3-(aminomethyl)phenyl]prop-2-enyl]acetamide
CID 169465154
N-[(E)-2-(3-methylsulfonylphenyl)ethenyl]sulfonylacetamide
CID 21406576
N-[3-[3-(dimethylamino)phenyl]prop-2-enyl]acetamide
CID 169465474
N-[3-(3-trimethylsilylphenyl)prop-2-enyl]acetamide
CID 169465674
N-[3-[3-(2-hydroxyethyl)phenyl]prop-2-enyl]acetamide
CID 169465370
N-[3-[3-(carbamoylamino)phenyl]prop-2-enyl]acetamide
CID 169465819
N-[3-(3-isothiocyanatophenyl)prop-2-enyl]acetamide
CID 169465438
N-[3-(3,4-dimethylphenyl)prop-2-enyl]acetamide
CID 169464973

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide?
The IUPAC name of N-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide (CID 169465681) is N-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide.
What is the SMILES notation for N-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide?
The canonical SMILES for N-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide is CC(=O)NCC=Cc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide?
The InChIKey is DBYCBUGWNDYQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-10(14)13-8-4-6-11-5-3-7-12(9-11)17(2,15)16/h3-7,9H,8H2,1-2H3,(H,13,14).
What are the key properties of N-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide?
N-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide has a molecular weight of 253.32 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide is sourced from PubChem (CID 169465681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).