N-[(4-methoxyphenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide

C26H23F3N2O4S — CID 1161532

IUPACN-[(4-methoxyphenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H23F3N2O4S/c1-17-5-3-6-19-13-20(25(32)30-24(17)19)16-31(15-18-9-11-22(35-2)12-10-18)36(33,34)23-8-4-7-21(14-23)26(27,28)29/h3-14H,15-16H2,1-2H3,(H,30,32)
InChIKeySBXXGGSDMDCLKK-UHFFFAOYSA-N
MW516.54 g/mol
LogP5.26
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide

N-[(4-methoxyphenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 1161532) has the molecular formula C26H23F3N2O4S and a molecular weight of 516.54 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID1161532
Molecular FormulaC26H23F3N2O4S
Molecular Weight516.54 g/mol
Exact Mass516.13
IUPAC NameN-[(4-methoxyphenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H23F3N2O4S/c1-17-5-3-6-19-13-20(25(32)30-24(17)19)16-31(15-18-9-11-22(35-2)12-10-18)36(33,34)23-8-4-7-21(14-23)26(27,28)29/h3-14H,15-16H2,1-2H3,(H,30,32)
InChIKeySBXXGGSDMDCLKK-UHFFFAOYSA-N
XLogP5.26
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 1162060
N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 1168902
N-benzyl-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 3184157
N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 1161998
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 1168913
3-acetyl-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 1437026
N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 1161660
4-methoxy-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 24850393
N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 1165499
3-chloro-4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 1161490
N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3184229
N-[(4-chlorophenyl)methyl]-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 5235777

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 1161532) is N-[(4-methoxyphenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide is COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SBXXGGSDMDCLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4S/c1-17-5-3-6-19-13-20(25(32)30-24(17)19)16-31(15-18-9-11-22(35-2)12-10-18)36(33,34)23-8-4-7-21(14-23)26(27,28)29/h3-14H,15-16H2,1-2H3,(H,30,32).
What are the key properties of N-[(4-methoxyphenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[(4-methoxyphenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 516.54 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 1161532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).