[4-(3-methylhexyl)-2-oxo-1H-quinolin-7-yl] sulfamate

C16H22N2O4S — CID 20817622

IUPAC[4-(3-methylhexyl)-2-oxo-1H-quinolin-7-yl] sulfamate
SMILESCCCC(C)CCc1cc(=O)[nH]c2cc(OS(N)(=O)=O)ccc12
InChIInChI=1S/C16H22N2O4S/c1-3-4-11(2)5-6-12-9-16(19)18-15-10-13(7-8-14(12)15)22-23(17,20)21/h7-11H,3-6H2,1-2H3,(H,18,19)(H2,17,20,21)
InChIKeyDXPRHILZGYJQMZ-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.48
Rot. Bonds7

About [4-(3-methylhexyl)-2-oxo-1H-quinolin-7-yl] sulfamate

[4-(3-methylhexyl)-2-oxo-1H-quinolin-7-yl] sulfamate (PubChem CID 20817622) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is [4-(3-methylhexyl)-2-oxo-1H-quinolin-7-yl] sulfamate.

Molecular Properties

Compound Name[4-(3-methylhexyl)-2-oxo-1H-quinolin-7-yl] sulfamate
PubChem CID20817622
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name[4-(3-methylhexyl)-2-oxo-1H-quinolin-7-yl] sulfamate
SMILESCCCC(C)CCc1cc(=O)[nH]c2cc(OS(N)(=O)=O)ccc12
InChIInChI=1S/C16H22N2O4S/c1-3-4-11(2)5-6-12-9-16(19)18-15-10-13(7-8-14(12)15)22-23(17,20)21/h7-11H,3-6H2,1-2H3,(H,18,19)(H2,17,20,21)
InChIKeyDXPRHILZGYJQMZ-UHFFFAOYSA-N
XLogP2.48
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methylhexyl)-2-oxo-1H-quinolin-7-yl] sulfamate?
The IUPAC name of [4-(3-methylhexyl)-2-oxo-1H-quinolin-7-yl] sulfamate (CID 20817622) is [4-(3-methylhexyl)-2-oxo-1H-quinolin-7-yl] sulfamate.
What is the SMILES notation for [4-(3-methylhexyl)-2-oxo-1H-quinolin-7-yl] sulfamate?
The canonical SMILES for [4-(3-methylhexyl)-2-oxo-1H-quinolin-7-yl] sulfamate is CCCC(C)CCc1cc(=O)[nH]c2cc(OS(N)(=O)=O)ccc12.
What is the InChIKey of [4-(3-methylhexyl)-2-oxo-1H-quinolin-7-yl] sulfamate?
The InChIKey is DXPRHILZGYJQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-3-4-11(2)5-6-12-9-16(19)18-15-10-13(7-8-14(12)15)22-23(17,20)21/h7-11H,3-6H2,1-2H3,(H,18,19)(H2,17,20,21).
What are the key properties of [4-(3-methylhexyl)-2-oxo-1H-quinolin-7-yl] sulfamate?
[4-(3-methylhexyl)-2-oxo-1H-quinolin-7-yl] sulfamate has a molecular weight of 338.43 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylhexyl)-2-oxo-1H-quinolin-7-yl] sulfamate is sourced from PubChem (CID 20817622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).