N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide

C12H13NO3S — CID 90553313

IUPACN-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide
SMILESCC(=O)c1ccc(C#CCNS(C)(=O)=O)cc1
InChIInChI=1S/C12H13NO3S/c1-10(14)12-7-5-11(6-8-12)4-3-9-13-17(2,15)16/h5-8,13H,9H2,1-2H3
InChIKeyFWLQHSMSYVEPSO-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.79
Rot. Bonds3

About N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide

N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide (PubChem CID 90553313) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide
PubChem CID90553313
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC NameN-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide
SMILESCC(=O)c1ccc(C#CCNS(C)(=O)=O)cc1
InChIInChI=1S/C12H13NO3S/c1-10(14)12-7-5-11(6-8-12)4-3-9-13-17(2,15)16/h5-8,13H,9H2,1-2H3
InChIKeyFWLQHSMSYVEPSO-UHFFFAOYSA-N
XLogP0.79
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-acetylphenyl)prop-2-ynyl]-4-methylbenzenesulfonamide
CID 90553317
N-[3-(4-acetylphenyl)prop-2-ynyl]-4-tert-butylbenzenesulfonamide
CID 90553370
N-[4-[3-[(4-acetylphenyl)sulfonylamino]prop-1-ynyl]phenyl]acetamide
CID 90554254
methyl 3-[3-(4-acetylphenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90553380
N-[3-(4-acetylphenyl)prop-2-ynyl]quinoline-8-sulfonamide
CID 90553348
1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170465992
4-[3-(cyclopropylsulfonylamino)prop-1-ynyl]benzamide
CID 90553482
N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide
CID 90549491
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide
CID 90549499
4-[3-[(4-acetamidophenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553441
N-[3-(4-acetylphenyl)prop-2-ynyl]furan-2-carboxamide
CID 90549562
1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea
CID 90553271

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide?
The IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide (CID 90553313) is N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide.
What is the SMILES notation for N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide?
The canonical SMILES for N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide is CC(=O)c1ccc(C#CCNS(C)(=O)=O)cc1.
What is the InChIKey of N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide?
The InChIKey is FWLQHSMSYVEPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-10(14)12-7-5-11(6-8-12)4-3-9-13-17(2,15)16/h5-8,13H,9H2,1-2H3.
What are the key properties of N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide?
N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide has a molecular weight of 251.31 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide is sourced from PubChem (CID 90553313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).