2-(2,4-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone

C22H28N2O3S — CID 110824167

IUPAC2-(2,4-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCc1ccc(NCC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(C)c1
InChIInChI=1S/C22H28N2O3S/c1-16-10-12-24(13-11-16)28(26,27)20-7-5-19(6-8-20)22(25)15-23-21-9-4-17(2)14-18(21)3/h4-9,14,16,23H,10-13,15H2,1-3H3
InChIKeyULTCLNQRLSSFSK-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.02
Rot. Bonds6

About 2-(2,4-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone

2-(2,4-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 110824167) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-(2,4-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
PubChem CID110824167
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name2-(2,4-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCc1ccc(NCC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(C)c1
InChIInChI=1S/C22H28N2O3S/c1-16-10-12-24(13-11-16)28(26,27)20-7-5-19(6-8-20)22(25)15-23-21-9-4-17(2)14-18(21)3/h4-9,14,16,23H,10-13,15H2,1-3H3
InChIKeyULTCLNQRLSSFSK-UHFFFAOYSA-N
XLogP4.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824215
2-(2-fluoroanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824174
2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110827989
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110828288
1-(4-fluorophenyl)-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110825380
ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825051
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone
CID 110824165
2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824277
N-(4-fluoro-2-methylphenyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 26239772
1-(4-methylphenyl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110825912
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110828277
1-(4-bromophenyl)-2-(2,4-dimethylanilino)ethanone
CID 12909509

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 2-(2,4-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 110824167) is 2-(2,4-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 2-(2,4-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 2-(2,4-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is Cc1ccc(NCC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is ULTCLNQRLSSFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-16-10-12-24(13-11-16)28(26,27)20-7-5-19(6-8-20)22(25)15-23-21-9-4-17(2)14-18(21)3/h4-9,14,16,23H,10-13,15H2,1-3H3.
What are the key properties of 2-(2,4-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
2-(2,4-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 400.54 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110824167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).