7-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylheptanamide

C13H26N2O3S — CID 60938632

IUPAC7-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylheptanamide
SMILESCCN(C(=O)CCCCCCN)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H26N2O3S/c1-2-15(12-8-10-19(17,18)11-12)13(16)7-5-3-4-6-9-14/h12H,2-11,14H2,1H3
InChIKeyXUPSDTQOWCPKJK-UHFFFAOYSA-N
MW290.43 g/mol
LogP0.93
Rot. Bonds8

About 7-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylheptanamide

7-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylheptanamide (PubChem CID 60938632) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 7-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylheptanamide.

Molecular Properties

Compound Name7-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylheptanamide
PubChem CID60938632
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name7-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylheptanamide
SMILESCCN(C(=O)CCCCCCN)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H26N2O3S/c1-2-15(12-8-10-19(17,18)11-12)13(16)7-5-3-4-6-9-14/h12H,2-11,14H2,1H3
InChIKeyXUPSDTQOWCPKJK-UHFFFAOYSA-N
XLogP0.93
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylheptanamide?
The IUPAC name of 7-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylheptanamide (CID 60938632) is 7-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylheptanamide.
What is the SMILES notation for 7-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylheptanamide?
The canonical SMILES for 7-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylheptanamide is CCN(C(=O)CCCCCCN)C1CCS(=O)(=O)C1.
What is the InChIKey of 7-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylheptanamide?
The InChIKey is XUPSDTQOWCPKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-2-15(12-8-10-19(17,18)11-12)13(16)7-5-3-4-6-9-14/h12H,2-11,14H2,1H3.
What are the key properties of 7-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylheptanamide?
7-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylheptanamide has a molecular weight of 290.43 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylheptanamide is sourced from PubChem (CID 60938632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).