1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone

C22H28N2O3S — CID 110824862

IUPAC1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone
SMILESCc1cccc(NCC(=O)c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)c1
InChIInChI=1S/C22H28N2O3S/c1-16-6-4-8-20(11-16)23-13-22(25)19-7-5-9-21(12-19)28(26,27)24-14-17(2)10-18(3)15-24/h4-9,11-12,17-18,23H,10,13-15H2,1-3H3
InChIKeyXTWIHDPWVAPBGS-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.96
Rot. Bonds6

About 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone

1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone (PubChem CID 110824862) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone
PubChem CID110824862
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone
SMILESCc1cccc(NCC(=O)c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)c1
InChIInChI=1S/C22H28N2O3S/c1-16-6-4-8-20(11-16)23-13-22(25)19-7-5-9-21(12-19)28(26,27)24-14-17(2)10-18(3)15-24/h4-9,11-12,17-18,23H,10,13-15H2,1-3H3
InChIKeyXTWIHDPWVAPBGS-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829776
2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829775
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone
CID 110824865
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829801
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone
CID 110824881
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone
CID 110824871
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanone
CID 110829787
(3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548581
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylphenyl)benzamide
CID 8713920
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylphenyl)benzamide
CID 8713922
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(1,1-dioxothiolan-3-yl)amino]ethanone
CID 110824889
4-[[2-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 110824890

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone?
The IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone (CID 110824862) is 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone.
What is the SMILES notation for 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone?
The canonical SMILES for 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone is Cc1cccc(NCC(=O)c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)c1.
What is the InChIKey of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone?
The InChIKey is XTWIHDPWVAPBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-16-6-4-8-20(11-16)23-13-22(25)19-7-5-9-21(12-19)28(26,27)24-14-17(2)10-18(3)15-24/h4-9,11-12,17-18,23H,10,13-15H2,1-3H3.
What are the key properties of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone?
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone has a molecular weight of 400.54 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone is sourced from PubChem (CID 110824862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).