N-[5-methylsulfonyl-2-(2-oxoethyl)phenyl]acetamide

C11H13NO4S — CID 87204195

IUPACN-[5-methylsulfonyl-2-(2-oxoethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(S(C)(=O)=O)ccc1CC=O
InChIInChI=1S/C11H13NO4S/c1-8(14)12-11-7-10(17(2,15)16)4-3-9(11)5-6-13/h3-4,6-7H,5H2,1-2H3,(H,12,14)
InChIKeyQKCPTOHKYHFRDQ-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.79
Rot. Bonds4

About N-[5-methylsulfonyl-2-(2-oxoethyl)phenyl]acetamide

N-[5-methylsulfonyl-2-(2-oxoethyl)phenyl]acetamide (PubChem CID 87204195) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is N-[5-methylsulfonyl-2-(2-oxoethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-methylsulfonyl-2-(2-oxoethyl)phenyl]acetamide
PubChem CID87204195
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC NameN-[5-methylsulfonyl-2-(2-oxoethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(S(C)(=O)=O)ccc1CC=O
InChIInChI=1S/C11H13NO4S/c1-8(14)12-11-7-10(17(2,15)16)4-3-9(11)5-6-13/h3-4,6-7H,5H2,1-2H3,(H,12,14)
InChIKeyQKCPTOHKYHFRDQ-UHFFFAOYSA-N
XLogP0.79
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylsulfonyl-2-prop-2-enylphenyl)prop-2-enamide
CID 102287611
N-[2-(4-bromo-2-propanoylphenyl)-4-methylsulfonylphenyl]acetamide
CID 171566017
(2-iodo-4-methylsulfonylphenyl)methanol
CID 168954797
2-[2-(ethylamino)-4-methylsulfonylphenyl]ethanol
CID 70333749
4-(methylamino)-N-(2-methyl-5-methylsulfonylphenyl)butanamide
CID 60843473
4-amino-N-(2-hydroxy-5-methylsulfonylphenyl)butanamide
CID 81433885
3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid
CID 62232235
2-bromo-N-(2-chloro-5-methylsulfonylphenyl)acetamide
CID 60651950
5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid
CID 60708181
5-chloro-N-(2-methyl-5-methylsulfonylphenyl)pentanamide
CID 43346625
N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 60629893
2-acetamido-4-sulfonatobenzoate
CID 7038920

Frequently Asked Questions

What is the IUPAC name of N-[5-methylsulfonyl-2-(2-oxoethyl)phenyl]acetamide?
The IUPAC name of N-[5-methylsulfonyl-2-(2-oxoethyl)phenyl]acetamide (CID 87204195) is N-[5-methylsulfonyl-2-(2-oxoethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-methylsulfonyl-2-(2-oxoethyl)phenyl]acetamide?
The canonical SMILES for N-[5-methylsulfonyl-2-(2-oxoethyl)phenyl]acetamide is CC(=O)Nc1cc(S(C)(=O)=O)ccc1CC=O.
What is the InChIKey of N-[5-methylsulfonyl-2-(2-oxoethyl)phenyl]acetamide?
The InChIKey is QKCPTOHKYHFRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-8(14)12-11-7-10(17(2,15)16)4-3-9(11)5-6-13/h3-4,6-7H,5H2,1-2H3,(H,12,14).
What are the key properties of N-[5-methylsulfonyl-2-(2-oxoethyl)phenyl]acetamide?
N-[5-methylsulfonyl-2-(2-oxoethyl)phenyl]acetamide has a molecular weight of 255.29 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methylsulfonyl-2-(2-oxoethyl)phenyl]acetamide is sourced from PubChem (CID 87204195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).