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

C24H19ClN2O5S — CID 3186053

IUPACN-benzyl-4-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)OCO3
InChIInChI=1S/C24H19ClN2O5S/c25-19-6-8-20(9-7-19)33(29,30)27(13-16-4-2-1-3-5-16)14-18-10-17-11-22-23(32-15-31-22)12-21(17)26-24(18)28/h1-12H,13-15H2,(H,26,28)
InChIKeyOIEPFSZOKDXZJS-UHFFFAOYSA-N
MW482.95 g/mol
LogP4.30
Rot. Bonds6

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

N-benzyl-4-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide (PubChem CID 3186053) has the molecular formula C24H19ClN2O5S and a molecular weight of 482.95 g/mol. Its IUPAC name is N-benzyl-4-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide
PubChem CID3186053
Molecular FormulaC24H19ClN2O5S
Molecular Weight482.95 g/mol
Exact Mass482.07
IUPAC NameN-benzyl-4-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)OCO3
InChIInChI=1S/C24H19ClN2O5S/c25-19-6-8-20(9-7-19)33(29,30)27(13-16-4-2-1-3-5-16)14-18-10-17-11-22-23(32-15-31-22)12-21(17)26-24(18)28/h1-12H,13-15H2,(H,26,28)
InChIKeyOIEPFSZOKDXZJS-UHFFFAOYSA-N
XLogP4.30
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-nitro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
CID 1165641
N-[(4-fluorophenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
CID 1168680
4-tert-butyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide
CID 1432327
4-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 1165698
4-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide
CID 3184252
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1169287
4-fluoro-N-[(4-methylphenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
CID 1436889
N-benzyl-4-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1149817
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
CID 3184316
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluorobenzenesulfonamide
CID 1169159
N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3184229
N-[(4-chlorophenyl)methyl]-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 5235777

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide?
The IUPAC name of N-benzyl-4-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide (CID 3186053) is N-benzyl-4-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-4-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide is O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)OCO3.
What is the InChIKey of N-benzyl-4-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide?
The InChIKey is OIEPFSZOKDXZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O5S/c25-19-6-8-20(9-7-19)33(29,30)27(13-16-4-2-1-3-5-16)14-18-10-17-11-22-23(32-15-31-22)12-21(17)26-24(18)28/h1-12H,13-15H2,(H,26,28).
What are the key properties of N-benzyl-4-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide?
N-benzyl-4-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide has a molecular weight of 482.95 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 3186053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).