N-(1,1-dioxothiolan-3-yl)azepane-1-carboxamide

C11H20N2O3S — CID 4527085

IUPACN-(1,1-dioxothiolan-3-yl)azepane-1-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)N1CCCCCC1
InChIInChI=1S/C11H20N2O3S/c14-11(13-6-3-1-2-4-7-13)12-10-5-8-17(15,16)9-10/h10H,1-9H2,(H,12,14)
InChIKeyJFSYAZFVJXQHRJ-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.76
Rot. Bonds1

About N-(1,1-dioxothiolan-3-yl)azepane-1-carboxamide

N-(1,1-dioxothiolan-3-yl)azepane-1-carboxamide (PubChem CID 4527085) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)azepane-1-carboxamide
PubChem CID4527085
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)azepane-1-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)N1CCCCCC1
InChIInChI=1S/C11H20N2O3S/c14-11(13-6-3-1-2-4-7-13)12-10-5-8-17(15,16)9-10/h10H,1-9H2,(H,12,14)
InChIKeyJFSYAZFVJXQHRJ-UHFFFAOYSA-N
XLogP0.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)azepane-1-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)azepane-1-carboxamide (CID 4527085) is N-(1,1-dioxothiolan-3-yl)azepane-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)azepane-1-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)azepane-1-carboxamide is O=C(NC1CCS(=O)(=O)C1)N1CCCCCC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)azepane-1-carboxamide?
The InChIKey is JFSYAZFVJXQHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c14-11(13-6-3-1-2-4-7-13)12-10-5-8-17(15,16)9-10/h10H,1-9H2,(H,12,14).
What are the key properties of N-(1,1-dioxothiolan-3-yl)azepane-1-carboxamide?
N-(1,1-dioxothiolan-3-yl)azepane-1-carboxamide has a molecular weight of 260.36 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)azepane-1-carboxamide is sourced from PubChem (CID 4527085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).