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

C23H23FN2O6S — CID 3184347

IUPAC2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=c1[nH]c2cc3c(cc2cc1CN(CC1CCCO1)S(=O)(=O)c1ccccc1F)OCCO3
InChIInChI=1S/C23H23FN2O6S/c24-18-5-1-2-6-22(18)33(28,29)26(14-17-4-3-7-30-17)13-16-10-15-11-20-21(32-9-8-31-20)12-19(15)25-23(16)27/h1-2,5-6,10-12,17H,3-4,7-9,13-14H2,(H,25,27)
InChIKeyRMJPYCYUFRNRLF-UHFFFAOYSA-N
MW474.51 g/mol
LogP2.81
Rot. Bonds6

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

2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 3184347) has the molecular formula C23H23FN2O6S and a molecular weight of 474.51 g/mol. Its IUPAC name is 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID3184347
Molecular FormulaC23H23FN2O6S
Molecular Weight474.51 g/mol
Exact Mass474.13
IUPAC Name2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=c1[nH]c2cc3c(cc2cc1CN(CC1CCCO1)S(=O)(=O)c1ccccc1F)OCCO3
InChIInChI=1S/C23H23FN2O6S/c24-18-5-1-2-6-22(18)33(28,29)26(14-17-4-3-7-30-17)13-16-10-15-11-20-21(32-9-8-31-20)12-19(15)25-23(16)27/h1-2,5-6,10-12,17H,3-4,7-9,13-14H2,(H,25,27)
InChIKeyRMJPYCYUFRNRLF-UHFFFAOYSA-N
XLogP2.81
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1373443
2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1373444
2-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3184270
N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 40615404
N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1162029
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1168709
2-chloro-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3183883
2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1164813
N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3765229
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 1165292
N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 3183913
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 1170056

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 3184347) is 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=c1[nH]c2cc3c(cc2cc1CN(CC1CCCO1)S(=O)(=O)c1ccccc1F)OCCO3.
What is the InChIKey of 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is RMJPYCYUFRNRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O6S/c24-18-5-1-2-6-22(18)33(28,29)26(14-17-4-3-7-30-17)13-16-10-15-11-20-21(32-9-8-31-20)12-19(15)25-23(16)27/h1-2,5-6,10-12,17H,3-4,7-9,13-14H2,(H,25,27).
What are the key properties of 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 474.51 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 3184347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).