4-(benzylamino)-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one

C21H21NO2S — CID 102209331

IUPAC4-(benzylamino)-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one
SMILESCc1ccc(S(=O)CC2(NCc3ccccc3)C=CC(=O)C=C2)cc1
InChIInChI=1S/C21H21NO2S/c1-17-7-9-20(10-8-17)25(24)16-21(13-11-19(23)12-14-21)22-15-18-5-3-2-4-6-18/h2-14,22H,15-16H2,1H3
InChIKeyDFENAPIRIJJKFM-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.33
Rot. Bonds6

About 4-(benzylamino)-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one

4-(benzylamino)-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one (PubChem CID 102209331) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is 4-(benzylamino)-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(benzylamino)-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one
PubChem CID102209331
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name4-(benzylamino)-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one
SMILESCc1ccc(S(=O)CC2(NCc3ccccc3)C=CC(=O)C=C2)cc1
InChIInChI=1S/C21H21NO2S/c1-17-7-9-20(10-8-17)25(24)16-21(13-11-19(23)12-14-21)22-15-18-5-3-2-4-6-18/h2-14,22H,15-16H2,1H3
InChIKeyDFENAPIRIJJKFM-UHFFFAOYSA-N
XLogP3.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(benzylamino)-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one 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

4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one
CID 11322988
1-methyl-4-(2-phenylethylsulfinyl)benzene
CID 14025348
1-methyl-4-[(R)-2-phenylethylsulfinyl]benzene
CID 14025349
(4R)-4-amino-3-methyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one
CID 101193302
4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one
CID 85196809
1-methyl-4-[(S)-2-phenoxyethylsulfinyl]benzene
CID 40513050
(2S,3S)-2-methyl-1-(4-methylphenyl)sulfinyl-5-phenylpentan-3-ol
CID 101452810
trimethyl-[2-(4-methylphenyl)sulfinylethyl]silane
CID 23729825
(NE,S)-4-methyl-N-(2-phenylethylidene)benzenesulfinamide
CID 10563115
1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene
CID 86203544
N-[(4-methylphenyl)methylsulfamoyl]-1-phenylmethanamine
CID 1488551
1-(1-chloro-2-phenylethyl)sulfinyl-4-methylbenzene
CID 10923906

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(benzylamino)-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one (CID 102209331) is 4-(benzylamino)-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(benzylamino)-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(benzylamino)-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one is Cc1ccc(S(=O)CC2(NCc3ccccc3)C=CC(=O)C=C2)cc1.
What is the InChIKey of 4-(benzylamino)-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one?
The InChIKey is DFENAPIRIJJKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-17-7-9-20(10-8-17)25(24)16-21(13-11-19(23)12-14-21)22-15-18-5-3-2-4-6-18/h2-14,22H,15-16H2,1H3.
What are the key properties of 4-(benzylamino)-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one?
4-(benzylamino)-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one has a molecular weight of 351.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 102209331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).