3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide

C23H29NO4S — CID 58145111

IUPAC3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)c1
InChIInChI=1S/C23H29NO4S/c1-16(2)24-22(26)20-8-6-7-18(13-20)14-21(25)19-11-9-17(10-12-19)15-29(27,28)23(3,4)5/h6-13,16H,14-15H2,1-5H3,(H,24,26)
InChIKeyRATVSZFSHBFHKZ-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.96
Rot. Bonds7

About 3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide

3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 58145111) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is 3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide
PubChem CID58145111
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)c1
InChIInChI=1S/C23H29NO4S/c1-16(2)24-22(26)20-8-6-7-18(13-20)14-21(25)19-11-9-17(10-12-19)15-29(27,28)23(3,4)5/h6-13,16H,14-15H2,1-5H3,(H,24,26)
InChIKeyRATVSZFSHBFHKZ-UHFFFAOYSA-N
XLogP3.96
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide 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

1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 58145636
3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide
CID 58144582
3-methyl-5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide
CID 58145503
3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide
CID 59545980
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
CID 58143830
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-pyrimidin-2-ylethanone
CID 58143896
4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 27648016
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methoxy-2-methylphenyl)ethanone
CID 58144676
3-[3-(methanesulfonamido)propyl]-N-propan-2-ylbenzamide
CID 173042024
2-(3-cyclopentyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145169
ethane;3-(formamidomethyl)-N-propan-2-ylbenzamide
CID 143975771
3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide
CID 158813508

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 58145111) is 3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)c1.
What is the InChIKey of 3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The InChIKey is RATVSZFSHBFHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-16(2)24-22(26)20-8-6-7-18(13-20)14-21(25)19-11-9-17(10-12-19)15-29(27,28)23(3,4)5/h6-13,16H,14-15H2,1-5H3,(H,24,26).
What are the key properties of 3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide?
3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 415.56 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 58145111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).