N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

C24H25F3N2O6S — CID 1165499

IUPACN-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C24H25F3N2O6S/c1-33-21-10-15-9-16(23(30)28-20(15)12-22(21)34-2)13-29(14-18-6-4-8-35-18)36(31,32)19-7-3-5-17(11-19)24(25,26)27/h3,5,7,9-12,18H,4,6,8,13-14H2,1-2H3,(H,28,30)/t18-/m0/s1
InChIKeyHIOIUNVNKLSSGU-SFHVURJKSA-N
MW526.53 g/mol
LogP3.93
Rot. Bonds8

About N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 1165499) has the molecular formula C24H25F3N2O6S and a molecular weight of 526.53 g/mol. Its IUPAC name is N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID1165499
Molecular FormulaC24H25F3N2O6S
Molecular Weight526.53 g/mol
Exact Mass526.14
IUPAC NameN-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C24H25F3N2O6S/c1-33-21-10-15-9-16(23(30)28-20(15)12-22(21)34-2)13-29(14-18-6-4-8-35-18)36(31,32)19-7-3-5-17(11-19)24(25,26)27/h3,5,7,9-12,18H,4,6,8,13-14H2,1-2H3,(H,28,30)/t18-/m0/s1
InChIKeyHIOIUNVNKLSSGU-SFHVURJKSA-N
XLogP3.93
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1168709
N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3185987
3-acetyl-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3184135
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-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3765229
methyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoate
CID 1162423
4-methoxy-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1168870
ethyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate
CID 1162428
N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 40615404
3-acetyl-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3183909
4-acetyl-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3184134

Frequently Asked Questions

What is the IUPAC name of N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 1165499) is N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is COc1cc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)[nH]c2cc1OC.
What is the InChIKey of N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HIOIUNVNKLSSGU-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25F3N2O6S/c1-33-21-10-15-9-16(23(30)28-20(15)12-22(21)34-2)13-29(14-18-6-4-8-35-18)36(31,32)19-7-3-5-17(11-19)24(25,26)27/h3,5,7,9-12,18H,4,6,8,13-14H2,1-2H3,(H,28,30)/t18-/m0/s1.
What are the key properties of N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 526.53 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 1165499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).