2-(7-methoxy-2-oxoheptyl)-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane

C18H33NO4S — CID 18739003

IUPAC2-(7-methoxy-2-oxoheptyl)-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane
SMILESCCCOS(=O)NC1C2CCC(C2)C1CC(=O)CCCCCOC
InChIInChI=1S/C18H33NO4S/c1-3-10-23-24(21)19-18-15-9-8-14(12-15)17(18)13-16(20)7-5-4-6-11-22-2/h14-15,17-19H,3-13H2,1-2H3
InChIKeyWCOZMNFWWYKVPL-UHFFFAOYSA-N
MW359.53 g/mol
LogP3.16
Rot. Bonds13

About 2-(7-methoxy-2-oxoheptyl)-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane

2-(7-methoxy-2-oxoheptyl)-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane (PubChem CID 18739003) has the molecular formula C18H33NO4S and a molecular weight of 359.53 g/mol. Its IUPAC name is 2-(7-methoxy-2-oxoheptyl)-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(7-methoxy-2-oxoheptyl)-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane
PubChem CID18739003
Molecular FormulaC18H33NO4S
Molecular Weight359.53 g/mol
Exact Mass359.21
IUPAC Name2-(7-methoxy-2-oxoheptyl)-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane
SMILESCCCOS(=O)NC1C2CCC(C2)C1CC(=O)CCCCCOC
InChIInChI=1S/C18H33NO4S/c1-3-10-23-24(21)19-18-15-9-8-14(12-15)17(18)13-16(20)7-5-4-6-11-22-2/h14-15,17-19H,3-13H2,1-2H3
InChIKeyWCOZMNFWWYKVPL-UHFFFAOYSA-N
XLogP3.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.53
LogP ≤ 53.16
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 2-(7-methoxy-2-oxoheptyl)-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane?
The IUPAC name of 2-(7-methoxy-2-oxoheptyl)-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane (CID 18739003) is 2-(7-methoxy-2-oxoheptyl)-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(7-methoxy-2-oxoheptyl)-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane?
The canonical SMILES for 2-(7-methoxy-2-oxoheptyl)-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane is CCCOS(=O)NC1C2CCC(C2)C1CC(=O)CCCCCOC.
What is the InChIKey of 2-(7-methoxy-2-oxoheptyl)-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane?
The InChIKey is WCOZMNFWWYKVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4S/c1-3-10-23-24(21)19-18-15-9-8-14(12-15)17(18)13-16(20)7-5-4-6-11-22-2/h14-15,17-19H,3-13H2,1-2H3.
What are the key properties of 2-(7-methoxy-2-oxoheptyl)-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane?
2-(7-methoxy-2-oxoheptyl)-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane has a molecular weight of 359.53 g/mol, XLogP of 3.16, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-2-oxoheptyl)-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane is sourced from PubChem (CID 18739003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).