2-chloro-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide

C24H24ClF3N2O4S — CID 1162267

IUPAC2-chloro-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)cc12
InChIInChI=1S/C24H24ClF3N2O4S/c1-14-5-6-15(2)22-19(14)10-16(23(31)29-22)12-30(13-18-4-3-9-34-18)35(32,33)21-11-17(24(26,27)28)7-8-20(21)25/h5-8,10-11,18H,3-4,9,12-13H2,1-2H3,(H,29,31)/t18-/m1/s1
InChIKeyRXLWMFAFVLUELT-GOSISDBHSA-N
MW528.98 g/mol
LogP5.19
Rot. Bonds6

About 2-chloro-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 1162267) has the molecular formula C24H24ClF3N2O4S and a molecular weight of 528.98 g/mol. Its IUPAC name is 2-chloro-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID1162267
Molecular FormulaC24H24ClF3N2O4S
Molecular Weight528.98 g/mol
Exact Mass528.11
IUPAC Name2-chloro-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)cc12
InChIInChI=1S/C24H24ClF3N2O4S/c1-14-5-6-15(2)22-19(14)10-16(23(31)29-22)12-30(13-18-4-3-9-34-18)35(32,33)21-11-17(24(26,27)28)7-8-20(21)25/h5-8,10-11,18H,3-4,9,12-13H2,1-2H3,(H,29,31)/t18-/m1/s1
InChIKeyRXLWMFAFVLUELT-GOSISDBHSA-N
XLogP5.19
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.98
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 3184105
2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 1164823
N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1168773
4-acetyl-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1162247
N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1162029
2-chloro-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3183883
4-chloro-N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3186058
2-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3184270
4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3149286
3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1462803
2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1164813
N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 1165499

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide (CID 1162267) is 2-chloro-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide is Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)cc12.
What is the InChIKey of 2-chloro-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RXLWMFAFVLUELT-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24ClF3N2O4S/c1-14-5-6-15(2)22-19(14)10-16(23(31)29-22)12-30(13-18-4-3-9-34-18)35(32,33)21-11-17(24(26,27)28)7-8-20(21)25/h5-8,10-11,18H,3-4,9,12-13H2,1-2H3,(H,29,31)/t18-/m1/s1.
What are the key properties of 2-chloro-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 528.98 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 1162267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).