N-hydroxy-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide

C13H20N2O4S — CID 144786340

IUPACN-hydroxy-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCSC1CC(=O)N(CC2CCC(C(=O)NO)CC2)C1=O
InChIInChI=1S/C13H20N2O4S/c1-20-10-6-11(16)15(13(10)18)7-8-2-4-9(5-3-8)12(17)14-19/h8-10,19H,2-7H2,1H3,(H,14,17)
InChIKeyHKTJBWKJSHJUMM-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.79
Rot. Bonds4

About N-hydroxy-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide

N-hydroxy-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 144786340) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-hydroxy-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
PubChem CID144786340
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC NameN-hydroxy-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCSC1CC(=O)N(CC2CCC(C(=O)NO)CC2)C1=O
InChIInChI=1S/C13H20N2O4S/c1-20-10-6-11(16)15(13(10)18)7-8-2-4-9(5-3-8)12(17)14-19/h8-10,19H,2-7H2,1H3,(H,14,17)
InChIKeyHKTJBWKJSHJUMM-UHFFFAOYSA-N
XLogP0.79
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-hydroxy-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide (CID 144786340) is N-hydroxy-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-hydroxy-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-hydroxy-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide is CSC1CC(=O)N(CC2CCC(C(=O)NO)CC2)C1=O.
What is the InChIKey of N-hydroxy-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is HKTJBWKJSHJUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-20-10-6-11(16)15(13(10)18)7-8-2-4-9(5-3-8)12(17)14-19/h8-10,19H,2-7H2,1H3,(H,14,17).
What are the key properties of N-hydroxy-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
N-hydroxy-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 300.38 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 144786340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).