2-(4-butan-2-ylphenyl)-4-methylsulfonylbenzamide

C18H21NO3S — CID 67453745

IUPAC2-(4-butan-2-ylphenyl)-4-methylsulfonylbenzamide
SMILESCCC(C)c1ccc(-c2cc(S(C)(=O)=O)ccc2C(N)=O)cc1
InChIInChI=1S/C18H21NO3S/c1-4-12(2)13-5-7-14(8-6-13)17-11-15(23(3,21)22)9-10-16(17)18(19)20/h5-12H,4H2,1-3H3,(H2,19,20)
InChIKeyIULHKPWDFIURBH-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.37
Rot. Bonds5

About 2-(4-butan-2-ylphenyl)-4-methylsulfonylbenzamide

2-(4-butan-2-ylphenyl)-4-methylsulfonylbenzamide (PubChem CID 67453745) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)-4-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-(4-butan-2-ylphenyl)-4-methylsulfonylbenzamide
PubChem CID67453745
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name2-(4-butan-2-ylphenyl)-4-methylsulfonylbenzamide
SMILESCCC(C)c1ccc(-c2cc(S(C)(=O)=O)ccc2C(N)=O)cc1
InChIInChI=1S/C18H21NO3S/c1-4-12(2)13-5-7-14(8-6-13)17-11-15(23(3,21)22)9-10-16(17)18(19)20/h5-12H,4H2,1-3H3,(H2,19,20)
InChIKeyIULHKPWDFIURBH-UHFFFAOYSA-N
XLogP3.37
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-butan-2-ylphenyl)-4-methylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-butan-2-yl-2-chlorobenzamide
CID 129129656
2-hydroxy-4-methylsulfonylbenzamide
CID 90873956
5-butan-2-yl-2-(4-butan-2-ylphenyl)phenol
CID 141260416
2-[[4-[(2R)-butan-2-yl]phenyl]sulfonyl-methylamino]benzamide
CID 26950706
N-[4-[(2R)-butan-2-yl]phenyl]-4-methylsulfonylbenzamide
CID 2461107
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
4-butan-2-yl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 51249409
2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid
CID 23382710
4-butan-2-ylbenzenesulfonyl chloride
CID 3776048
4-[(2R)-butan-2-yl]benzenesulfonyl chloride
CID 98062552
2-methyl-5-(4-methylsulfonylphenyl)benzamide
CID 142718216
4-methylsulfonyl-2-nitrobenzamide
CID 66667626

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)-4-methylsulfonylbenzamide?
The IUPAC name of 2-(4-butan-2-ylphenyl)-4-methylsulfonylbenzamide (CID 67453745) is 2-(4-butan-2-ylphenyl)-4-methylsulfonylbenzamide.
What is the SMILES notation for 2-(4-butan-2-ylphenyl)-4-methylsulfonylbenzamide?
The canonical SMILES for 2-(4-butan-2-ylphenyl)-4-methylsulfonylbenzamide is CCC(C)c1ccc(-c2cc(S(C)(=O)=O)ccc2C(N)=O)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenyl)-4-methylsulfonylbenzamide?
The InChIKey is IULHKPWDFIURBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-4-12(2)13-5-7-14(8-6-13)17-11-15(23(3,21)22)9-10-16(17)18(19)20/h5-12H,4H2,1-3H3,(H2,19,20).
What are the key properties of 2-(4-butan-2-ylphenyl)-4-methylsulfonylbenzamide?
2-(4-butan-2-ylphenyl)-4-methylsulfonylbenzamide has a molecular weight of 331.44 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenyl)-4-methylsulfonylbenzamide is sourced from PubChem (CID 67453745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).