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

C27H26N2O5S — CID 1162109

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1
InChIInChI=1S/C27H26N2O5S/c1-17-4-7-22(8-5-17)35(31,32)29(14-20-6-9-25-26(12-20)34-16-33-25)15-21-13-23-19(3)10-18(2)11-24(23)28-27(21)30/h4-13H,14-16H2,1-3H3,(H,28,30)
InChIKeyNSEVZGHTZFNGLD-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.57
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 1162109) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID1162109
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1
InChIInChI=1S/C27H26N2O5S/c1-17-4-7-22(8-5-17)35(31,32)29(14-20-6-9-25-26(12-20)34-16-33-25)15-21-13-23-19(3)10-18(2)11-24(23)28-27(21)30/h4-13H,14-16H2,1-3H3,(H,28,30)
InChIKeyNSEVZGHTZFNGLD-UHFFFAOYSA-N
XLogP4.57
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1169287
4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1162111
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
CID 1162117
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-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluorobenzenesulfonamide
CID 1169159
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1162186
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
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)-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxybenzenesulfonamide
CID 3183900
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-methoxybenzamide
CID 3194048
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
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164040

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide (CID 1162109) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is NSEVZGHTZFNGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-17-4-7-22(8-5-17)35(31,32)29(14-20-6-9-25-26(12-20)34-16-33-25)15-21-13-23-19(3)10-18(2)11-24(23)28-27(21)30/h4-13H,14-16H2,1-3H3,(H,28,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 490.58 g/mol, XLogP of 4.57, 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-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1162109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).