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

C12H24N2O3S — CID 43648740

IUPAC7-amino-N-(1,1-dioxothiolan-3-yl)-N-methylheptanamide
SMILESCN(C(=O)CCCCCCN)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H24N2O3S/c1-14(11-7-9-18(16,17)10-11)12(15)6-4-2-3-5-8-13/h11H,2-10,13H2,1H3
InChIKeyTVOTZSMBXIODQS-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.54
Rot. Bonds7

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

7-amino-N-(1,1-dioxothiolan-3-yl)-N-methylheptanamide (PubChem CID 43648740) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 7-amino-N-(1,1-dioxothiolan-3-yl)-N-methylheptanamide.

Molecular Properties

Compound Name7-amino-N-(1,1-dioxothiolan-3-yl)-N-methylheptanamide
PubChem CID43648740
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name7-amino-N-(1,1-dioxothiolan-3-yl)-N-methylheptanamide
SMILESCN(C(=O)CCCCCCN)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H24N2O3S/c1-14(11-7-9-18(16,17)10-11)12(15)6-4-2-3-5-8-13/h11H,2-10,13H2,1H3
InChIKeyTVOTZSMBXIODQS-UHFFFAOYSA-N
XLogP0.54
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.54
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-methylheptanamide?
The IUPAC name of 7-amino-N-(1,1-dioxothiolan-3-yl)-N-methylheptanamide (CID 43648740) is 7-amino-N-(1,1-dioxothiolan-3-yl)-N-methylheptanamide.
What is the SMILES notation for 7-amino-N-(1,1-dioxothiolan-3-yl)-N-methylheptanamide?
The canonical SMILES for 7-amino-N-(1,1-dioxothiolan-3-yl)-N-methylheptanamide is CN(C(=O)CCCCCCN)C1CCS(=O)(=O)C1.
What is the InChIKey of 7-amino-N-(1,1-dioxothiolan-3-yl)-N-methylheptanamide?
The InChIKey is TVOTZSMBXIODQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-14(11-7-9-18(16,17)10-11)12(15)6-4-2-3-5-8-13/h11H,2-10,13H2,1H3.
What are the key properties of 7-amino-N-(1,1-dioxothiolan-3-yl)-N-methylheptanamide?
7-amino-N-(1,1-dioxothiolan-3-yl)-N-methylheptanamide has a molecular weight of 276.40 g/mol, XLogP of 0.54, 7 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-methylheptanamide is sourced from PubChem (CID 43648740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).