1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone

C23H30N2O4S — CID 110824865

IUPAC1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone
SMILESCCOc1ccc(NCC(=O)c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)cc1
InChIInChI=1S/C23H30N2O4S/c1-4-29-21-10-8-20(9-11-21)24-14-23(26)19-6-5-7-22(13-19)30(27,28)25-15-17(2)12-18(3)16-25/h5-11,13,17-18,24H,4,12,14-16H2,1-3H3
InChIKeyCPJPJSFBASXQMF-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.05
Rot. Bonds8

About 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone

1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone (PubChem CID 110824865) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone
PubChem CID110824865
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone
SMILESCCOc1ccc(NCC(=O)c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)cc1
InChIInChI=1S/C23H30N2O4S/c1-4-29-21-10-8-20(9-11-21)24-14-23(26)19-6-5-7-22(13-19)30(27,28)25-15-17(2)12-18(3)16-25/h5-11,13,17-18,24H,4,12,14-16H2,1-3H3
InChIKeyCPJPJSFBASXQMF-UHFFFAOYSA-N
XLogP4.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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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-(3-methylanilino)ethanone
CID 110824862
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
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-ethoxyphenyl)benzamide
CID 4557243
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829385
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
2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829871
N-[4-(difluoromethoxy)phenyl]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 26524631
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(1,1-dioxothiolan-3-yl)amino]ethanone
CID 110824889

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone?
The IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone (CID 110824865) is 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone.
What is the SMILES notation for 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone?
The canonical SMILES for 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone is CCOc1ccc(NCC(=O)c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)cc1.
What is the InChIKey of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone?
The InChIKey is CPJPJSFBASXQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-4-29-21-10-8-20(9-11-21)24-14-23(26)19-6-5-7-22(13-19)30(27,28)25-15-17(2)12-18(3)16-25/h5-11,13,17-18,24H,4,12,14-16H2,1-3H3.
What are the key properties of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone?
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone has a molecular weight of 430.57 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone is sourced from PubChem (CID 110824865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).