N-[4-[2-(methylsulfonylmethyl)phenyl]but-3-enyl]acetamide

C14H19NO3S — CID 170489195

IUPACN-[4-[2-(methylsulfonylmethyl)phenyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccccc1CS(C)(=O)=O
InChIInChI=1S/C14H19NO3S/c1-12(16)15-10-6-5-8-13-7-3-4-9-14(13)11-19(2,17)18/h3-5,7-9H,6,10-11H2,1-2H3,(H,15,16)
InChIKeyTZXKITSZAQFISD-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.77
Rot. Bonds6

About N-[4-[2-(methylsulfonylmethyl)phenyl]but-3-enyl]acetamide

N-[4-[2-(methylsulfonylmethyl)phenyl]but-3-enyl]acetamide (PubChem CID 170489195) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-[4-[2-(methylsulfonylmethyl)phenyl]but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(methylsulfonylmethyl)phenyl]but-3-enyl]acetamide
PubChem CID170489195
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC NameN-[4-[2-(methylsulfonylmethyl)phenyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccccc1CS(C)(=O)=O
InChIInChI=1S/C14H19NO3S/c1-12(16)15-10-6-5-8-13-7-3-4-9-14(13)11-19(2,17)18/h3-5,7-9H,6,10-11H2,1-2H3,(H,15,16)
InChIKeyTZXKITSZAQFISD-UHFFFAOYSA-N
XLogP1.77
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-acetamidobut-1-enyl)phenyl]acetic acid
CID 170488957
4-[2-(methylsulfonylmethyl)phenyl]but-3-en-1-amine
CID 170487431
N-[4-(2-ethenylphenyl)but-3-enyl]acetamide
CID 170488202
N-[4-(2-methoxyphenyl)but-3-enyl]acetamide
CID 170488272
N-[4-(3-amino-2-hydroxyphenyl)but-3-enyl]acetamide
CID 170488443
3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid
CID 170488958
N-[4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-enyl]acetamide
CID 170489382
N-(4-dibenzofuran-4-ylbut-3-enyl)acetamide
CID 170489640
N-[4-(2,3-dioxo-1H-indol-7-yl)but-3-enyl]acetamide
CID 170489428
N-[4-(2,3-dioxo-1H-indol-4-yl)but-3-enyl]acetamide
CID 170489434
N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]acetamide
CID 170488730
N-[4-[2-(2-hydrazinyl-2-oxoethoxy)phenyl]but-3-enyl]acetamide
CID 170489550

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(methylsulfonylmethyl)phenyl]but-3-enyl]acetamide?
The IUPAC name of N-[4-[2-(methylsulfonylmethyl)phenyl]but-3-enyl]acetamide (CID 170489195) is N-[4-[2-(methylsulfonylmethyl)phenyl]but-3-enyl]acetamide.
What is the SMILES notation for N-[4-[2-(methylsulfonylmethyl)phenyl]but-3-enyl]acetamide?
The canonical SMILES for N-[4-[2-(methylsulfonylmethyl)phenyl]but-3-enyl]acetamide is CC(=O)NCCC=Cc1ccccc1CS(C)(=O)=O.
What is the InChIKey of N-[4-[2-(methylsulfonylmethyl)phenyl]but-3-enyl]acetamide?
The InChIKey is TZXKITSZAQFISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-12(16)15-10-6-5-8-13-7-3-4-9-14(13)11-19(2,17)18/h3-5,7-9H,6,10-11H2,1-2H3,(H,15,16).
What are the key properties of N-[4-[2-(methylsulfonylmethyl)phenyl]but-3-enyl]acetamide?
N-[4-[2-(methylsulfonylmethyl)phenyl]but-3-enyl]acetamide has a molecular weight of 281.38 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(methylsulfonylmethyl)phenyl]but-3-enyl]acetamide is sourced from PubChem (CID 170489195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).