N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxybenzenesulfonamide

C27H26N2O6S — CID 3183900

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxybenzenesulfonamide
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(OC)cc3)cc2c1
InChIInChI=1S/C27H26N2O6S/c1-3-18-4-10-24-20(12-18)14-21(27(30)28-24)16-29(15-19-5-11-25-26(13-19)35-17-34-25)36(31,32)23-8-6-22(33-2)7-9-23/h4-14H,3,15-17H2,1-2H3,(H,28,30)
InChIKeyMERBUUIWFILBHQ-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.22
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxybenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxybenzenesulfonamide (PubChem CID 3183900) has the molecular formula C27H26N2O6S and a molecular weight of 506.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxybenzenesulfonamide
PubChem CID3183900
Molecular FormulaC27H26N2O6S
Molecular Weight506.58 g/mol
Exact Mass506.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxybenzenesulfonamide
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(OC)cc3)cc2c1
InChIInChI=1S/C27H26N2O6S/c1-3-18-4-10-24-20(12-18)14-21(27(30)28-24)16-29(15-19-5-11-25-26(13-19)35-17-34-25)36(31,32)23-8-6-22(33-2)7-9-23/h4-14H,3,15-17H2,1-2H3,(H,28,30)
InChIKeyMERBUUIWFILBHQ-UHFFFAOYSA-N
XLogP4.22
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164984
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164040
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 1164979
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-[(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-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 3183913
3-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide
CID 1165567
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 1168913
methyl 3-[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate
CID 1162317
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxybenzenesulfonamide (CID 3183900) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxybenzenesulfonamide is CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(OC)cc3)cc2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxybenzenesulfonamide?
The InChIKey is MERBUUIWFILBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6S/c1-3-18-4-10-24-20(12-18)14-21(27(30)28-24)16-29(15-19-5-11-25-26(13-19)35-17-34-25)36(31,32)23-8-6-22(33-2)7-9-23/h4-14H,3,15-17H2,1-2H3,(H,28,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxybenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxybenzenesulfonamide has a molecular weight of 506.58 g/mol, XLogP of 4.22, 8 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)-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 3183900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).