2-[4-(3-methylbutanoyl)phenyl]sulfonylacetamide

C13H17NO4S — CID 82165261

IUPAC2-[4-(3-methylbutanoyl)phenyl]sulfonylacetamide
SMILESCC(C)CC(=O)c1ccc(S(=O)(=O)CC(N)=O)cc1
InChIInChI=1S/C13H17NO4S/c1-9(2)7-12(15)10-3-5-11(6-4-10)19(17,18)8-13(14)16/h3-6,9H,7-8H2,1-2H3,(H2,14,16)
InChIKeyKYPIDOSHDKTHMZ-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.17
Rot. Bonds6

About 2-[4-(3-methylbutanoyl)phenyl]sulfonylacetamide

2-[4-(3-methylbutanoyl)phenyl]sulfonylacetamide (PubChem CID 82165261) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[4-(3-methylbutanoyl)phenyl]sulfonylacetamide.

Molecular Properties

Compound Name2-[4-(3-methylbutanoyl)phenyl]sulfonylacetamide
PubChem CID82165261
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-[4-(3-methylbutanoyl)phenyl]sulfonylacetamide
SMILESCC(C)CC(=O)c1ccc(S(=O)(=O)CC(N)=O)cc1
InChIInChI=1S/C13H17NO4S/c1-9(2)7-12(15)10-3-5-11(6-4-10)19(17,18)8-13(14)16/h3-6,9H,7-8H2,1-2H3,(H2,14,16)
InChIKeyKYPIDOSHDKTHMZ-UHFFFAOYSA-N
XLogP1.17
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(methoxymethylsulfonyl)phenyl]-3-methylbutan-1-one
CID 82165274
1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one
CID 94780157
1-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfonylphenyl]-3-methylbutan-1-one
CID 158823685
N-(1-amino-4-methylpentan-2-yl)-4-(2-amino-2-oxoethyl)sulfonylbenzamide;hydrochloride
CID 119586687
2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetamide
CID 82165153
2-[[4-(3-methylbutanoyl)phenyl]sulfonylamino]acetic acid
CID 82165197
N-(3-amino-4-methylpentyl)-4-(2-amino-2-oxoethyl)sulfonyl-N-methylbenzamide;hydrochloride
CID 119658844
N'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide
CID 75969554
2-(4-acetylphenyl)sulfonylacetate
CID 23047728
ethyl 2-(4-propanoylphenyl)sulfonylacetate
CID 82164552
2-[4-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]sulfonylacetamide
CID 126454556
N-[4-(3-methylbutanoyl)phenyl]propane-1-sulfonamide
CID 43339119

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylbutanoyl)phenyl]sulfonylacetamide?
The IUPAC name of 2-[4-(3-methylbutanoyl)phenyl]sulfonylacetamide (CID 82165261) is 2-[4-(3-methylbutanoyl)phenyl]sulfonylacetamide.
What is the SMILES notation for 2-[4-(3-methylbutanoyl)phenyl]sulfonylacetamide?
The canonical SMILES for 2-[4-(3-methylbutanoyl)phenyl]sulfonylacetamide is CC(C)CC(=O)c1ccc(S(=O)(=O)CC(N)=O)cc1.
What is the InChIKey of 2-[4-(3-methylbutanoyl)phenyl]sulfonylacetamide?
The InChIKey is KYPIDOSHDKTHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9(2)7-12(15)10-3-5-11(6-4-10)19(17,18)8-13(14)16/h3-6,9H,7-8H2,1-2H3,(H2,14,16).
What are the key properties of 2-[4-(3-methylbutanoyl)phenyl]sulfonylacetamide?
2-[4-(3-methylbutanoyl)phenyl]sulfonylacetamide has a molecular weight of 283.35 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylbutanoyl)phenyl]sulfonylacetamide is sourced from PubChem (CID 82165261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).