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

C21H23NO3S — CID 90553370

IUPACN-[3-(4-acetylphenyl)prop-2-ynyl]-4-tert-butylbenzenesulfonamide
SMILESCC(=O)c1ccc(C#CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H23NO3S/c1-16(23)18-9-7-17(8-10-18)6-5-15-22-26(24,25)20-13-11-19(12-14-20)21(2,3)4/h7-14,22H,15H2,1-4H3
InChIKeyKRVXZGWQXRZJES-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.52
Rot. Bonds4

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

N-[3-(4-acetylphenyl)prop-2-ynyl]-4-tert-butylbenzenesulfonamide (PubChem CID 90553370) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[3-(4-acetylphenyl)prop-2-ynyl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-acetylphenyl)prop-2-ynyl]-4-tert-butylbenzenesulfonamide
PubChem CID90553370
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC NameN-[3-(4-acetylphenyl)prop-2-ynyl]-4-tert-butylbenzenesulfonamide
SMILESCC(=O)c1ccc(C#CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H23NO3S/c1-16(23)18-9-7-17(8-10-18)6-5-15-22-26(24,25)20-13-11-19(12-14-20)21(2,3)4/h7-14,22H,15H2,1-4H3
InChIKeyKRVXZGWQXRZJES-UHFFFAOYSA-N
XLogP3.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.52
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-[4-[3-[(4-tert-butylphenyl)sulfonylamino]prop-1-ynyl]phenyl]acetamide
CID 90554264
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
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
N-[4-[3-(4-methoxyphenyl)prop-2-ynylsulfamoyl]phenyl]acetamide
CID 90553087
4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553453
4-acetyl-N-propylbenzenesulfonamide
CID 2064043
4-[2-(4-tert-butylphenoxy)ethylsulfamoyl]-N-methylbenzamide
CID 27302594

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-4-tert-butylbenzenesulfonamide (CID 90553370) is N-[3-(4-acetylphenyl)prop-2-ynyl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-acetylphenyl)prop-2-ynyl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-acetylphenyl)prop-2-ynyl]-4-tert-butylbenzenesulfonamide is CC(=O)c1ccc(C#CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-[3-(4-acetylphenyl)prop-2-ynyl]-4-tert-butylbenzenesulfonamide?
The InChIKey is KRVXZGWQXRZJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-16(23)18-9-7-17(8-10-18)6-5-15-22-26(24,25)20-13-11-19(12-14-20)21(2,3)4/h7-14,22H,15H2,1-4H3.
What are the key properties of N-[3-(4-acetylphenyl)prop-2-ynyl]-4-tert-butylbenzenesulfonamide?
N-[3-(4-acetylphenyl)prop-2-ynyl]-4-tert-butylbenzenesulfonamide has a molecular weight of 369.49 g/mol, XLogP of 3.52, 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-tert-butylbenzenesulfonamide is sourced from PubChem (CID 90553370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).