N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluorobenzenesulfonamide

C26H23FN2O5S — CID 1162333

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluorobenzenesulfonamide
SMILESCc1cc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2cc1C
InChIInChI=1S/C26H23FN2O5S/c1-16-9-19-12-20(26(30)28-22(19)10-17(16)2)14-29(35(31,32)25-6-4-3-5-21(25)27)13-18-7-8-23-24(11-18)34-15-33-23/h3-12H,13-15H2,1-2H3,(H,28,30)
InChIKeyKKJPPHRDKAZMFI-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.40
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluorobenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluorobenzenesulfonamide (PubChem CID 1162333) has the molecular formula C26H23FN2O5S and a molecular weight of 494.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluorobenzenesulfonamide
PubChem CID1162333
Molecular FormulaC26H23FN2O5S
Molecular Weight494.54 g/mol
Exact Mass494.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluorobenzenesulfonamide
SMILESCc1cc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2cc1C
InChIInChI=1S/C26H23FN2O5S/c1-16-9-19-12-20(26(30)28-22(19)10-17(16)2)14-29(35(31,32)25-6-4-3-5-21(25)27)13-18-7-8-23-24(11-18)34-15-33-23/h3-12H,13-15H2,1-2H3,(H,28,30)
InChIKeyKKJPPHRDKAZMFI-UHFFFAOYSA-N
XLogP4.40
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1162335
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluorobenzenesulfonamide
CID 1169159
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164989
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluorobenzenesulfonamide
CID 1162220
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 3184178
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
methyl 3-[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate
CID 1162317
2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 1165045
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-[[(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
N-benzyl-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164875

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluorobenzenesulfonamide (CID 1162333) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluorobenzenesulfonamide is Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluorobenzenesulfonamide?
The InChIKey is KKJPPHRDKAZMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O5S/c1-16-9-19-12-20(26(30)28-22(19)10-17(16)2)14-29(35(31,32)25-6-4-3-5-21(25)27)13-18-7-8-23-24(11-18)34-15-33-23/h3-12H,13-15H2,1-2H3,(H,28,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluorobenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluorobenzenesulfonamide has a molecular weight of 494.54 g/mol, XLogP of 4.40, 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-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 1162333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).