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

C19H28N2O5S2 — CID 110824889

IUPAC1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(1,1-dioxothiolan-3-yl)amino]ethanone
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)CNC3CCS(=O)(=O)C3)c2)C1
InChIInChI=1S/C19H28N2O5S2/c1-14-8-15(2)12-21(11-14)28(25,26)18-5-3-4-16(9-18)19(22)10-20-17-6-7-27(23,24)13-17/h3-5,9,14-15,17,20H,6-8,10-13H2,1-2H3
InChIKeyJNAZBJJBZQMLSJ-UHFFFAOYSA-N
MW428.58 g/mol
LogP1.31
Rot. Bonds6

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

1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(1,1-dioxothiolan-3-yl)amino]ethanone (PubChem CID 110824889) has the molecular formula C19H28N2O5S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(1,1-dioxothiolan-3-yl)amino]ethanone.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(1,1-dioxothiolan-3-yl)amino]ethanone
PubChem CID110824889
Molecular FormulaC19H28N2O5S2
Molecular Weight428.58 g/mol
Exact Mass428.14
IUPAC Name1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(1,1-dioxothiolan-3-yl)amino]ethanone
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)CNC3CCS(=O)(=O)C3)c2)C1
InChIInChI=1S/C19H28N2O5S2/c1-14-8-15(2)12-21(11-14)28(25,26)18-5-3-4-16(9-18)19(22)10-20-17-6-7-27(23,24)13-17/h3-5,9,14-15,17,20H,6-8,10-13H2,1-2H3
InChIKeyJNAZBJJBZQMLSJ-UHFFFAOYSA-N
XLogP1.31
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(1,1-dioxothiolan-3-yl)amino]ethanone with MolForge

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Related Compounds

ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825066
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone
CID 110824862
N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 7260135
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829776
N-cyclopropyl-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 51158808
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55377409
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone
CID 110824881
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829801
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
(3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548581
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone
CID 110824871

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(1,1-dioxothiolan-3-yl)amino]ethanone?
The IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(1,1-dioxothiolan-3-yl)amino]ethanone (CID 110824889) is 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(1,1-dioxothiolan-3-yl)amino]ethanone.
What is the SMILES notation for 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(1,1-dioxothiolan-3-yl)amino]ethanone?
The canonical SMILES for 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(1,1-dioxothiolan-3-yl)amino]ethanone is CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)CNC3CCS(=O)(=O)C3)c2)C1.
What is the InChIKey of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(1,1-dioxothiolan-3-yl)amino]ethanone?
The InChIKey is JNAZBJJBZQMLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S2/c1-14-8-15(2)12-21(11-14)28(25,26)18-5-3-4-16(9-18)19(22)10-20-17-6-7-27(23,24)13-17/h3-5,9,14-15,17,20H,6-8,10-13H2,1-2H3.
What are the key properties of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(1,1-dioxothiolan-3-yl)amino]ethanone?
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(1,1-dioxothiolan-3-yl)amino]ethanone has a molecular weight of 428.58 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(1,1-dioxothiolan-3-yl)amino]ethanone is sourced from PubChem (CID 110824889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).