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

C24H18F3N3O5S — CID 3184229

IUPACN-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)S(=O)(=O)c1cccc(C(F)(F)F)c1)OCO3
InChIInChI=1S/C24H18F3N3O5S/c25-24(26,27)18-4-1-5-19(9-18)36(32,33)30(12-15-3-2-6-28-11-15)13-17-7-16-8-21-22(35-14-34-21)10-20(16)29-23(17)31/h1-11H,12-14H2,(H,29,31)
InChIKeyWYCBPHCBEUBBJB-UHFFFAOYSA-N
MW517.49 g/mol
LogP4.06
Rot. Bonds6

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

N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 3184229) has the molecular formula C24H18F3N3O5S and a molecular weight of 517.49 g/mol. Its IUPAC name is N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID3184229
Molecular FormulaC24H18F3N3O5S
Molecular Weight517.49 g/mol
Exact Mass517.09
IUPAC NameN-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)S(=O)(=O)c1cccc(C(F)(F)F)c1)OCO3
InChIInChI=1S/C24H18F3N3O5S/c25-24(26,27)18-4-1-5-19(9-18)36(32,33)30(12-15-3-2-6-28-11-15)13-17-7-16-8-21-22(35-14-34-21)10-20(16)29-23(17)31/h1-11H,12-14H2,(H,29,31)
InChIKeyWYCBPHCBEUBBJB-UHFFFAOYSA-N
XLogP4.06
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
ethyl 3-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate
CID 1165690
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
N-benzyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 3184157
N-benzyl-4-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide
CID 3186053
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 1162060
N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3184314
N-[(4-fluorophenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
CID 1168680
3-acetyl-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 4713899
3-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide
CID 1165567
N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)propanamide
CID 3865539
4-tert-butyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide
CID 1432327

Frequently Asked Questions

What is the IUPAC name of N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide (CID 3184229) is N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide is O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)S(=O)(=O)c1cccc(C(F)(F)F)c1)OCO3.
What is the InChIKey of N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WYCBPHCBEUBBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O5S/c25-24(26,27)18-4-1-5-19(9-18)36(32,33)30(12-15-3-2-6-28-11-15)13-17-7-16-8-21-22(35-14-34-21)10-20(16)29-23(17)31/h1-11H,12-14H2,(H,29,31).
What are the key properties of N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide?
N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 517.49 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3184229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).