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

C18H17NO3S — CID 90553317

IUPACN-[3-(4-acetylphenyl)prop-2-ynyl]-4-methylbenzenesulfonamide
SMILESCC(=O)c1ccc(C#CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H17NO3S/c1-14-5-11-18(12-6-14)23(21,22)19-13-3-4-16-7-9-17(10-8-16)15(2)20/h5-12,19H,13H2,1-2H3
InChIKeyJRYSQEBZJYOGJS-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.53
Rot. Bonds4

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

N-[3-(4-acetylphenyl)prop-2-ynyl]-4-methylbenzenesulfonamide (PubChem CID 90553317) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[3-(4-acetylphenyl)prop-2-ynyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-acetylphenyl)prop-2-ynyl]-4-methylbenzenesulfonamide
PubChem CID90553317
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC NameN-[3-(4-acetylphenyl)prop-2-ynyl]-4-methylbenzenesulfonamide
SMILESCC(=O)c1ccc(C#CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H17NO3S/c1-14-5-11-18(12-6-14)23(21,22)19-13-3-4-16-7-9-17(10-8-16)15(2)20/h5-12,19H,13H2,1-2H3
InChIKeyJRYSQEBZJYOGJS-UHFFFAOYSA-N
XLogP2.53
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.53
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-tert-butylbenzenesulfonamide
CID 90553370
N-[4-[3-[(4-acetylphenyl)sulfonylamino]prop-1-ynyl]phenyl]acetamide
CID 90554254
N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide
CID 90553313
4-[3-[(4-acetamidophenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553441
4-fluoro-N-[3-(4-fluorophenyl)prop-2-ynyl]benzenesulfonamide
CID 90552730
4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553453
N-[4-[3-[(4-tert-butylphenyl)sulfonylamino]prop-1-ynyl]phenyl]acetamide
CID 90554264
1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024
N-[4-[3-(4-methoxyphenyl)prop-2-ynylsulfamoyl]phenyl]acetamide
CID 90553087
methyl 3-[3-(4-acetylphenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90553380
N-[4-(dimethylamino)but-2-ynyl]-4-methylbenzenesulfonamide
CID 71792434
N-[3-(4-acetylphenyl)prop-2-ynyl]quinoline-8-sulfonamide
CID 90553348

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-4-methylbenzenesulfonamide (CID 90553317) is N-[3-(4-acetylphenyl)prop-2-ynyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-acetylphenyl)prop-2-ynyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-acetylphenyl)prop-2-ynyl]-4-methylbenzenesulfonamide is CC(=O)c1ccc(C#CCNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[3-(4-acetylphenyl)prop-2-ynyl]-4-methylbenzenesulfonamide?
The InChIKey is JRYSQEBZJYOGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-14-5-11-18(12-6-14)23(21,22)19-13-3-4-16-7-9-17(10-8-16)15(2)20/h5-12,19H,13H2,1-2H3.
What are the key properties of N-[3-(4-acetylphenyl)prop-2-ynyl]-4-methylbenzenesulfonamide?
N-[3-(4-acetylphenyl)prop-2-ynyl]-4-methylbenzenesulfonamide has a molecular weight of 327.41 g/mol, XLogP of 2.53, 4 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 90553317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).