N-(4-acetylphenyl)-4-tert-butylbenzenesulfonamide

C18H21NO3S — CID 583674

IUPACN-(4-acetylphenyl)-4-tert-butylbenzenesulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C18H21NO3S/c1-13(20)14-5-9-16(10-6-14)19-23(21,22)17-11-7-15(8-12-17)18(2,3)4/h5-12,19H,1-4H3
InChIKeyCHZNMGRGZXHCHG-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.99
Rot. Bonds4

About N-(4-acetylphenyl)-4-tert-butylbenzenesulfonamide

N-(4-acetylphenyl)-4-tert-butylbenzenesulfonamide (PubChem CID 583674) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-tert-butylbenzenesulfonamide
PubChem CID583674
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-(4-acetylphenyl)-4-tert-butylbenzenesulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C18H21NO3S/c1-13(20)14-5-9-16(10-6-14)19-23(21,22)17-11-7-15(8-12-17)18(2,3)4/h5-12,19H,1-4H3
InChIKeyCHZNMGRGZXHCHG-UHFFFAOYSA-N
XLogP3.99
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-(4-acetylphenyl)-4-tert-butylbenzenesulfonamide (CID 583674) is N-(4-acetylphenyl)-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-(4-acetylphenyl)-4-tert-butylbenzenesulfonamide is CC(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-tert-butylbenzenesulfonamide?
The InChIKey is CHZNMGRGZXHCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-13(20)14-5-9-16(10-6-14)19-23(21,22)17-11-7-15(8-12-17)18(2,3)4/h5-12,19H,1-4H3.
What are the key properties of N-(4-acetylphenyl)-4-tert-butylbenzenesulfonamide?
N-(4-acetylphenyl)-4-tert-butylbenzenesulfonamide has a molecular weight of 331.44 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 583674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).