ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate

C20H28N2O7S2 — CID 110825066

IUPACethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNC3CCS(=O)(=O)C3)c2)CC1
InChIInChI=1S/C20H28N2O7S2/c1-2-29-20(24)15-6-9-22(10-7-15)31(27,28)18-5-3-4-16(12-18)19(23)13-21-17-8-11-30(25,26)14-17/h3-5,12,15,17,21H,2,6-11,13-14H2,1H3
InChIKeyAWEBKXSEKQXHBA-UHFFFAOYSA-N
MW472.59 g/mol
LogP0.61
Rot. Bonds8

About ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 110825066) has the molecular formula C20H28N2O7S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID110825066
Molecular FormulaC20H28N2O7S2
Molecular Weight472.59 g/mol
Exact Mass472.13
IUPAC Nameethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNC3CCS(=O)(=O)C3)c2)CC1
InChIInChI=1S/C20H28N2O7S2/c1-2-29-20(24)15-6-9-22(10-7-15)31(27,28)18-5-3-4-16(12-18)19(23)13-21-17-8-11-30(25,26)14-17/h3-5,12,15,17,21H,2,6-11,13-14H2,1H3
InChIKeyAWEBKXSEKQXHBA-UHFFFAOYSA-N
XLogP0.61
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(1,1-dioxothiolan-3-yl)amino]ethanone
CID 110824889
ethyl 1-[3-[2-[(4-methylphenyl)methylamino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825086
ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825051
ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830330
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825075
ethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825049
ethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825083
ethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830414
N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 7260135
N-[(3S)-1,1-dioxothiolan-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 7126759
ethyl 1-[3-[2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830415

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 110825066) is ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNC3CCS(=O)(=O)C3)c2)CC1.
What is the InChIKey of ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is AWEBKXSEKQXHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O7S2/c1-2-29-20(24)15-6-9-22(10-7-15)31(27,28)18-5-3-4-16(12-18)19(23)13-21-17-8-11-30(25,26)14-17/h3-5,12,15,17,21H,2,6-11,13-14H2,1H3.
What are the key properties of ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 0.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 110825066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).