2-chloro-N-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylbenzamide

C13H13ClN2O3S — CID 107031618

IUPAC2-chloro-N-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylbenzamide
SMILESCN1C(=O)CCC(NC(=O)c2cc(S)ccc2Cl)C1=O
InChIInChI=1S/C13H13ClN2O3S/c1-16-11(17)5-4-10(13(16)19)15-12(18)8-6-7(20)2-3-9(8)14/h2-3,6,10,20H,4-5H2,1H3,(H,15,18)
InChIKeyWHAIYAODJWHXNQ-UHFFFAOYSA-N
MW312.78 g/mol
LogP1.51
Rot. Bonds2

About 2-chloro-N-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylbenzamide

2-chloro-N-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylbenzamide (PubChem CID 107031618) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 2-chloro-N-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylbenzamide
PubChem CID107031618
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name2-chloro-N-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylbenzamide
SMILESCN1C(=O)CCC(NC(=O)c2cc(S)ccc2Cl)C1=O
InChIInChI=1S/C13H13ClN2O3S/c1-16-11(17)5-4-10(13(16)19)15-12(18)8-6-7(20)2-3-9(8)14/h2-3,6,10,20H,4-5H2,1H3,(H,15,18)
InChIKeyWHAIYAODJWHXNQ-UHFFFAOYSA-N
XLogP1.51
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylbenzamide (CID 107031618) is 2-chloro-N-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylbenzamide is CN1C(=O)CCC(NC(=O)c2cc(S)ccc2Cl)C1=O.
What is the InChIKey of 2-chloro-N-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylbenzamide?
The InChIKey is WHAIYAODJWHXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-16-11(17)5-4-10(13(16)19)15-12(18)8-6-7(20)2-3-9(8)14/h2-3,6,10,20H,4-5H2,1H3,(H,15,18).
What are the key properties of 2-chloro-N-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylbenzamide?
2-chloro-N-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylbenzamide has a molecular weight of 312.78 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylbenzamide is sourced from PubChem (CID 107031618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).