2-(2,3-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone

C22H28N2O3S — CID 110824215

IUPAC2-(2,3-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCc1cccc(NCC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1C
InChIInChI=1S/C22H28N2O3S/c1-16-11-13-24(14-12-16)28(26,27)20-9-7-19(8-10-20)22(25)15-23-21-6-4-5-17(2)18(21)3/h4-10,16,23H,11-15H2,1-3H3
InChIKeyMBWSPQRMMVCPQA-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.02
Rot. Bonds6

About 2-(2,3-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone

2-(2,3-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 110824215) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-(2,3-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name2-(2,3-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
PubChem CID110824215
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name2-(2,3-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCc1cccc(NCC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1C
InChIInChI=1S/C22H28N2O3S/c1-16-11-13-24(14-12-16)28(26,27)20-9-7-19(8-10-20)22(25)15-23-21-6-4-5-17(2)18(21)3/h4-10,16,23H,11-15H2,1-3H3
InChIKeyMBWSPQRMMVCPQA-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-fluoroanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824174
2-(2,4-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824167
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
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone
CID 110824165
N-(3-chloro-2-methylphenyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 26115158
2-(2,3-dimethylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9080738
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829776
2-(2,3-dimethylanilino)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 9080862
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110828277
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557091

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 2-(2,3-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 110824215) is 2-(2,3-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 2-(2,3-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 2-(2,3-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is Cc1cccc(NCC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1C.
What is the InChIKey of 2-(2,3-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is MBWSPQRMMVCPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-16-11-13-24(14-12-16)28(26,27)20-9-7-19(8-10-20)22(25)15-23-21-6-4-5-17(2)18(21)3/h4-10,16,23H,11-15H2,1-3H3.
What are the key properties of 2-(2,3-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
2-(2,3-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-(2,3-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110824215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).