N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide

C27H23F3N2O5S — CID 1162060

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3cccc(C(F)(F)F)c3)cc2c1
InChIInChI=1S/C27H23F3N2O5S/c1-16-8-17(2)25-19(9-16)11-20(26(33)31-25)14-32(13-18-6-7-23-24(10-18)37-15-36-23)38(34,35)22-5-3-4-21(12-22)27(28,29)30/h3-12H,13-15H2,1-2H3,(H,31,33)
InChIKeyZJMAAZZBCDKWIW-UHFFFAOYSA-N
MW544.55 g/mol
LogP5.28
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 1162060) has the molecular formula C27H23F3N2O5S and a molecular weight of 544.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID1162060
Molecular FormulaC27H23F3N2O5S
Molecular Weight544.55 g/mol
Exact Mass544.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3cccc(C(F)(F)F)c3)cc2c1
InChIInChI=1S/C27H23F3N2O5S/c1-16-8-17(2)25-19(9-16)11-20(26(33)31-25)14-32(13-18-6-7-23-24(10-18)37-15-36-23)38(34,35)22-5-3-4-21(12-22)27(28,29)30/h3-12H,13-15H2,1-2H3,(H,31,33)
InChIKeyZJMAAZZBCDKWIW-UHFFFAOYSA-N
XLogP5.28
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 1161532
N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3184229
N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide
CID 1165552
N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1162081
N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 1161998
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
CID 1162109
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluorobenzenesulfonamide
CID 1169159
N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 1168902
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-methylpropanamide
CID 68901704
methyl 3-[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate
CID 1162317
methyl 3-[1,3-benzodioxol-5-ylmethyl-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate
CID 1162218
N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 1161660

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 1162060) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3cccc(C(F)(F)F)c3)cc2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZJMAAZZBCDKWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O5S/c1-16-8-17(2)25-19(9-16)11-20(26(33)31-25)14-32(13-18-6-7-23-24(10-18)37-15-36-23)38(34,35)22-5-3-4-21(12-22)27(28,29)30/h3-12H,13-15H2,1-2H3,(H,31,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 544.55 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 1162060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).