N-[(4-chlorophenyl)methyl]-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide

C26H22ClF3N2O3S — CID 5235777

IUPACN-[(4-chlorophenyl)methyl]-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc2cc(CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccc(C(F)(F)F)cc3)c(=O)[nH]c2cc1C
InChIInChI=1S/C26H22ClF3N2O3S/c1-16-11-19-13-20(25(33)31-24(19)12-17(16)2)15-32(14-18-3-7-22(27)8-4-18)36(34,35)23-9-5-21(6-10-23)26(28,29)30/h3-13H,14-15H2,1-2H3,(H,31,33)
InChIKeyVPNSBSBTDMRXPC-UHFFFAOYSA-N
MW534.99 g/mol
LogP6.21
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide

N-[(4-chlorophenyl)methyl]-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 5235777) has the molecular formula C26H22ClF3N2O3S and a molecular weight of 534.99 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID5235777
Molecular FormulaC26H22ClF3N2O3S
Molecular Weight534.99 g/mol
Exact Mass534.10
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc2cc(CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccc(C(F)(F)F)cc3)c(=O)[nH]c2cc1C
InChIInChI=1S/C26H22ClF3N2O3S/c1-16-11-19-13-20(25(33)31-24(19)12-17(16)2)15-32(14-18-3-7-22(27)8-4-18)36(34,35)23-9-5-21(6-10-23)26(28,29)30/h3-13H,14-15H2,1-2H3,(H,31,33)
InChIKeyVPNSBSBTDMRXPC-UHFFFAOYSA-N
XLogP6.21
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.99
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluorobenzenesulfonamide
CID 1169159
4-chloro-N-cyclopentyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 3366760
N-benzyl-4-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide
CID 3186053
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 3184054
N-benzyl-4-tert-butyl-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1170524
4-tert-butyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 3203415
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
4-chloro-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 1165373
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluorobenzenesulfonamide
CID 1162333
N-benzyl-4-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1149817
N-[(4-fluorophenyl)methyl]-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1161628

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 5235777) is N-[(4-chlorophenyl)methyl]-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide is Cc1cc2cc(CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccc(C(F)(F)F)cc3)c(=O)[nH]c2cc1C.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VPNSBSBTDMRXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O3S/c1-16-11-19-13-20(25(33)31-24(19)12-17(16)2)15-32(14-18-3-7-22(27)8-4-18)36(34,35)23-9-5-21(6-10-23)26(28,29)30/h3-13H,14-15H2,1-2H3,(H,31,33).
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[(4-chlorophenyl)methyl]-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 534.99 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 5235777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).