7-chloro-3-diethoxyphosphoryl-2-oxo-N-propyl-1H-quinoline-6-sulfonamide

C16H22ClN2O6PS — CID 15895895

IUPAC7-chloro-3-diethoxyphosphoryl-2-oxo-N-propyl-1H-quinoline-6-sulfonamide
SMILESCCCNS(=O)(=O)c1cc2cc(P(=O)(OCC)OCC)c(=O)[nH]c2cc1Cl
InChIInChI=1S/C16H22ClN2O6PS/c1-4-7-18-27(22,23)15-9-11-8-14(26(21,24-5-2)25-6-3)16(20)19-13(11)10-12(15)17/h8-10,18H,4-7H2,1-3H3,(H,19,20)
InChIKeyQEFXDEUARBRBAL-UHFFFAOYSA-N
MW436.85 g/mol
LogP2.76
Rot. Bonds9

About 7-chloro-3-diethoxyphosphoryl-2-oxo-N-propyl-1H-quinoline-6-sulfonamide

7-chloro-3-diethoxyphosphoryl-2-oxo-N-propyl-1H-quinoline-6-sulfonamide (PubChem CID 15895895) has the molecular formula C16H22ClN2O6PS and a molecular weight of 436.85 g/mol. Its IUPAC name is 7-chloro-3-diethoxyphosphoryl-2-oxo-N-propyl-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound Name7-chloro-3-diethoxyphosphoryl-2-oxo-N-propyl-1H-quinoline-6-sulfonamide
PubChem CID15895895
Molecular FormulaC16H22ClN2O6PS
Molecular Weight436.85 g/mol
Exact Mass436.06
IUPAC Name7-chloro-3-diethoxyphosphoryl-2-oxo-N-propyl-1H-quinoline-6-sulfonamide
SMILESCCCNS(=O)(=O)c1cc2cc(P(=O)(OCC)OCC)c(=O)[nH]c2cc1Cl
InChIInChI=1S/C16H22ClN2O6PS/c1-4-7-18-27(22,23)15-9-11-8-14(26(21,24-5-2)25-6-3)16(20)19-13(11)10-12(15)17/h8-10,18H,4-7H2,1-3H3,(H,19,20)
InChIKeyQEFXDEUARBRBAL-UHFFFAOYSA-N
XLogP2.76
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-diethoxyphosphoryl-2-oxo-N-propyl-1H-quinoline-6-sulfonamide?
The IUPAC name of 7-chloro-3-diethoxyphosphoryl-2-oxo-N-propyl-1H-quinoline-6-sulfonamide (CID 15895895) is 7-chloro-3-diethoxyphosphoryl-2-oxo-N-propyl-1H-quinoline-6-sulfonamide.
What is the SMILES notation for 7-chloro-3-diethoxyphosphoryl-2-oxo-N-propyl-1H-quinoline-6-sulfonamide?
The canonical SMILES for 7-chloro-3-diethoxyphosphoryl-2-oxo-N-propyl-1H-quinoline-6-sulfonamide is CCCNS(=O)(=O)c1cc2cc(P(=O)(OCC)OCC)c(=O)[nH]c2cc1Cl.
What is the InChIKey of 7-chloro-3-diethoxyphosphoryl-2-oxo-N-propyl-1H-quinoline-6-sulfonamide?
The InChIKey is QEFXDEUARBRBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN2O6PS/c1-4-7-18-27(22,23)15-9-11-8-14(26(21,24-5-2)25-6-3)16(20)19-13(11)10-12(15)17/h8-10,18H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 7-chloro-3-diethoxyphosphoryl-2-oxo-N-propyl-1H-quinoline-6-sulfonamide?
7-chloro-3-diethoxyphosphoryl-2-oxo-N-propyl-1H-quinoline-6-sulfonamide has a molecular weight of 436.85 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-diethoxyphosphoryl-2-oxo-N-propyl-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 15895895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).