N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

C25H21FN2O6S — CID 1164040

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C25H21FN2O6S/c1-32-20-6-3-17-11-18(25(29)27-22(17)12-20)14-28(35(30,31)21-7-4-19(26)5-8-21)13-16-2-9-23-24(10-16)34-15-33-23/h2-12H,13-15H2,1H3,(H,27,29)
InChIKeyOPJJGNUQNLOZOE-UHFFFAOYSA-N
MW496.52 g/mol
LogP3.80
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (PubChem CID 1164040) has the molecular formula C25H21FN2O6S and a molecular weight of 496.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
PubChem CID1164040
Molecular FormulaC25H21FN2O6S
Molecular Weight496.52 g/mol
Exact Mass496.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C25H21FN2O6S/c1-32-20-6-3-17-11-18(25(29)27-22(17)12-20)14-28(35(30,31)21-7-4-19(26)5-8-21)13-16-2-9-23-24(10-16)34-15-33-23/h2-12H,13-15H2,1H3,(H,27,29)
InChIKeyOPJJGNUQNLOZOE-UHFFFAOYSA-N
XLogP3.80
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluorobenzenesulfonamide
CID 1169159
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-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxybenzenesulfonamide
CID 3183900
4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164984
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 1168913
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164989
4-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide
CID 3184252
N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1169997
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 1164979
2-bromo-N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164018
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
3-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide
CID 1165567

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (CID 1164040) is N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The InChIKey is OPJJGNUQNLOZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O6S/c1-32-20-6-3-17-11-18(25(29)27-22(17)12-20)14-28(35(30,31)21-7-4-19(26)5-8-21)13-16-2-9-23-24(10-16)34-15-33-23/h2-12H,13-15H2,1H3,(H,27,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide has a molecular weight of 496.52 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 1164040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).