N-methyl-N-[2-(4-oxobutan-2-yl)phenyl]methanesulfonamide

C12H17NO3S — CID 117391630

IUPACN-methyl-N-[2-(4-oxobutan-2-yl)phenyl]methanesulfonamide
SMILESCC(CC=O)c1ccccc1N(C)S(C)(=O)=O
InChIInChI=1S/C12H17NO3S/c1-10(8-9-14)11-6-4-5-7-12(11)13(2)17(3,15)16/h4-7,9-10H,8H2,1-3H3
InChIKeySWDXLABBNZYUQB-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.77
Rot. Bonds5

About N-methyl-N-[2-(4-oxobutan-2-yl)phenyl]methanesulfonamide

N-methyl-N-[2-(4-oxobutan-2-yl)phenyl]methanesulfonamide (PubChem CID 117391630) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is N-methyl-N-[2-(4-oxobutan-2-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-(4-oxobutan-2-yl)phenyl]methanesulfonamide
PubChem CID117391630
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC NameN-methyl-N-[2-(4-oxobutan-2-yl)phenyl]methanesulfonamide
SMILESCC(CC=O)c1ccccc1N(C)S(C)(=O)=O
InChIInChI=1S/C12H17NO3S/c1-10(8-9-14)11-6-4-5-7-12(11)13(2)17(3,15)16/h4-7,9-10H,8H2,1-3H3
InChIKeySWDXLABBNZYUQB-UHFFFAOYSA-N
XLogP1.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(dimethylamino)methyl]phenyl]butanal
CID 117293878
methyl 2-[2-[methyl(methylsulfonyl)amino]phenyl]propanoate
CID 67479231
3-[2-(difluoromethyl)phenyl]butanal
CID 117287781
N-[2-[2-(azepan-1-yl)-1-hydroxyethyl]phenyl]-N-methylmethanesulfonamide
CID 70410988
N-(2-ethylsulfanylphenyl)-N-methylmethanesulfonamide
CID 152606349
(3R)-3-phenylbutanal
CID 10877278
N-methyl-N-(2-nitrophenyl)methanesulfonamide
CID 13314625
3-(2,3-difluoro-4-methylsulfonylphenyl)butanal
CID 117409970
3-(5-bromo-2-methylsulfonylphenyl)butanal
CID 117490531
N-(2-methoxyphenyl)-N-methylmethanesulfonamide
CID 61061885
[2-[methyl(methylsulfonyl)amino]phenyl]methyl-triphenylphosphanium bromide
CID 25179010
N-[2-(chloromethyl)-3-methylphenyl]-N-methylmethanesulfonamide
CID 14368487

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4-oxobutan-2-yl)phenyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[2-(4-oxobutan-2-yl)phenyl]methanesulfonamide (CID 117391630) is N-methyl-N-[2-(4-oxobutan-2-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[2-(4-oxobutan-2-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[2-(4-oxobutan-2-yl)phenyl]methanesulfonamide is CC(CC=O)c1ccccc1N(C)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[2-(4-oxobutan-2-yl)phenyl]methanesulfonamide?
The InChIKey is SWDXLABBNZYUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-10(8-9-14)11-6-4-5-7-12(11)13(2)17(3,15)16/h4-7,9-10H,8H2,1-3H3.
What are the key properties of N-methyl-N-[2-(4-oxobutan-2-yl)phenyl]methanesulfonamide?
N-methyl-N-[2-(4-oxobutan-2-yl)phenyl]methanesulfonamide has a molecular weight of 255.34 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-oxobutan-2-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 117391630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).