N-(3-hydroxypropyl)-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide

C22H21F3N2O6S — CID 3184299

About N-(3-hydroxypropyl)-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide

N-(3-hydroxypropyl)-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 3184299) has the molecular formula C22H21F3N2O6S and a molecular weight of 498.48 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-(3-hydroxypropyl)-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 3184299
• Molecular Formula: C22H21F3N2O6S
• Molecular Weight: 498.48 g/mol
• Exact Mass: 498.11
• IUPAC Name: N-(3-hydroxypropyl)-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: O=c1[nH]c2cc3c(cc2cc1CN(CCCO)S(=O)(=O)c1cccc(C(F)(F)F)c1)OCCO3
• InChI: InChI=1S/C22H21F3N2O6S/c23-22(24,25)16-3-1-4-17(11-16)34(30,31)27(5-2-6-28)13-15-9-14-10-19-20(33-8-7-32-19)12-18(14)26-21(15)29/h1,3-4,9-12,28H,2,5-8,13H2,(H,26,29)
• InChIKey: WIALFMOVEFKGNO-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 108.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.48
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-(3-hydroxypropyl)-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 3184299) is N-(3-hydroxypropyl)-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-(3-hydroxypropyl)-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-(3-hydroxypropyl)-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide is O=c1[nH]c2cc3c(cc2cc1CN(CCCO)S(=O)(=O)c1cccc(C(F)(F)F)c1)OCCO3.

What is the InChIKey of N-(3-hydroxypropyl)-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is WIALFMOVEFKGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O6S/c23-22(24,25)16-3-1-4-17(11-16)34(30,31)27(5-2-6-28)13-15-9-14-10-19-20(33-8-7-32-19)12-18(14)26-21(15)29/h1,3-4,9-12,28H,2,5-8,13H2,(H,26,29).

What are the key properties of N-(3-hydroxypropyl)-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?

N-(3-hydroxypropyl)-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 498.48 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-hydroxypropyl)-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3184299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).