2-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

C22H21ClN2O6S — CID 3184270

IUPAC2-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=c1[nH]c2cc3c(cc2cc1CN(CC1CCCO1)S(=O)(=O)c1ccccc1Cl)OCO3
InChIInChI=1S/C22H21ClN2O6S/c23-17-5-1-2-6-21(17)32(27,28)25(12-16-4-3-7-29-16)11-15-8-14-9-19-20(31-13-30-19)10-18(14)24-22(15)26/h1-2,5-6,8-10,16H,3-4,7,11-13H2,(H,24,26)
InChIKeyHOOJDZODMIJSGO-UHFFFAOYSA-N
MW476.94 g/mol
LogP3.28
Rot. Bonds6

About 2-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

2-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 3184270) has the molecular formula C22H21ClN2O6S and a molecular weight of 476.94 g/mol. Its IUPAC name is 2-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID3184270
Molecular FormulaC22H21ClN2O6S
Molecular Weight476.94 g/mol
Exact Mass476.08
IUPAC Name2-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=c1[nH]c2cc3c(cc2cc1CN(CC1CCCO1)S(=O)(=O)c1ccccc1Cl)OCO3
InChIInChI=1S/C22H21ClN2O6S/c23-17-5-1-2-6-21(17)32(27,28)25(12-16-4-3-7-29-16)11-15-8-14-9-19-20(31-13-30-19)10-18(14)24-22(15)26/h1-2,5-6,8-10,16H,3-4,7,11-13H2,(H,24,26)
InChIKeyHOOJDZODMIJSGO-UHFFFAOYSA-N
XLogP3.28
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 53.28
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-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3184347
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-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-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-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1168709
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1162335
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-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 1170056
2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 3184105

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 3184270) is 2-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=c1[nH]c2cc3c(cc2cc1CN(CC1CCCO1)S(=O)(=O)c1ccccc1Cl)OCO3.
What is the InChIKey of 2-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is HOOJDZODMIJSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O6S/c23-17-5-1-2-6-21(17)32(27,28)25(12-16-4-3-7-29-16)11-15-8-14-9-19-20(31-13-30-19)10-18(14)24-22(15)26/h1-2,5-6,8-10,16H,3-4,7,11-13H2,(H,24,26).
What are the key properties of 2-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
2-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 476.94 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 3184270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).