ethane;methyl 2-[(2,6-dioxopiperidin-3-yl)amino]sulfanylbenzoate

C15H20N2O4S — CID 144947844

IUPACethane;methyl 2-[(2,6-dioxopiperidin-3-yl)amino]sulfanylbenzoate
SMILESCC.COC(=O)c1ccccc1SNC1CCC(=O)NC1=O
InChIInChI=1S/C13H14N2O4S.C2H6/c1-19-13(18)8-4-2-3-5-10(8)20-15-9-6-7-11(16)14-12(9)17;1-2/h2-5,9,15H,6-7H2,1H3,(H,14,16,17);1-2H3
InChIKeyCYZYOQKZAANSNB-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.90
Rot. Bonds4

About ethane;methyl 2-[(2,6-dioxopiperidin-3-yl)amino]sulfanylbenzoate

ethane;methyl 2-[(2,6-dioxopiperidin-3-yl)amino]sulfanylbenzoate (PubChem CID 144947844) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is ethane;methyl 2-[(2,6-dioxopiperidin-3-yl)amino]sulfanylbenzoate.

Molecular Properties

Compound Nameethane;methyl 2-[(2,6-dioxopiperidin-3-yl)amino]sulfanylbenzoate
PubChem CID144947844
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Nameethane;methyl 2-[(2,6-dioxopiperidin-3-yl)amino]sulfanylbenzoate
SMILESCC.COC(=O)c1ccccc1SNC1CCC(=O)NC1=O
InChIInChI=1S/C13H14N2O4S.C2H6/c1-19-13(18)8-4-2-3-5-10(8)20-15-9-6-7-11(16)14-12(9)17;1-2/h2-5,9,15H,6-7H2,1H3,(H,14,16,17);1-2H3
InChIKeyCYZYOQKZAANSNB-UHFFFAOYSA-N
XLogP1.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide
CID 175838749
N-[(3R)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide
CID 165380137
2-acetyl-N-(2,6-dioxopiperidin-3-yl)benzamide;ethane
CID 144714237
N-[(3S)-2,6-dioxopiperidin-3-yl]-2-hydroxybenzamide
CID 141087093
N-(2,6-dioxopiperidin-3-yl)benzamide;ethane
CID 156866709
methyl 3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoate
CID 146129215
methyl 2-[(2,5-dioxopyrrolidin-3-yl)-methylamino]benzoate
CID 62026931
tert-butyl 4-[2-[(2,6-dioxopiperidin-3-yl)amino]benzoyl]piperazine-1-carboxylate
CID 177301521
2-[[[(3R)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide
CID 162326588
2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide
CID 162326587
2-[1-[(2,6-dioxopiperidin-3-yl)amino]propa-1,2-dienyl]benzaldehyde;ethane;molecular hydrogen
CID 176531257
2-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)pyridine-3-carboxamide
CID 110475174

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[(2,6-dioxopiperidin-3-yl)amino]sulfanylbenzoate?
The IUPAC name of ethane;methyl 2-[(2,6-dioxopiperidin-3-yl)amino]sulfanylbenzoate (CID 144947844) is ethane;methyl 2-[(2,6-dioxopiperidin-3-yl)amino]sulfanylbenzoate.
What is the SMILES notation for ethane;methyl 2-[(2,6-dioxopiperidin-3-yl)amino]sulfanylbenzoate?
The canonical SMILES for ethane;methyl 2-[(2,6-dioxopiperidin-3-yl)amino]sulfanylbenzoate is CC.COC(=O)c1ccccc1SNC1CCC(=O)NC1=O.
What is the InChIKey of ethane;methyl 2-[(2,6-dioxopiperidin-3-yl)amino]sulfanylbenzoate?
The InChIKey is CYZYOQKZAANSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S.C2H6/c1-19-13(18)8-4-2-3-5-10(8)20-15-9-6-7-11(16)14-12(9)17;1-2/h2-5,9,15H,6-7H2,1H3,(H,14,16,17);1-2H3.
What are the key properties of ethane;methyl 2-[(2,6-dioxopiperidin-3-yl)amino]sulfanylbenzoate?
ethane;methyl 2-[(2,6-dioxopiperidin-3-yl)amino]sulfanylbenzoate has a molecular weight of 324.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[(2,6-dioxopiperidin-3-yl)amino]sulfanylbenzoate is sourced from PubChem (CID 144947844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).