N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

C23H25FN2O4S — CID 1162029

IUPACN-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2c1C
InChIInChI=1S/C23H25FN2O4S/c1-15-9-10-17-12-18(23(27)25-22(17)16(15)2)13-26(14-19-6-5-11-30-19)31(28,29)21-8-4-3-7-20(21)24/h3-4,7-10,12,19H,5-6,11,13-14H2,1-2H3,(H,25,27)/t19-/m1/s1
InChIKeyVWLKGPMYVUSUSU-LJQANCHMSA-N
MW444.53 g/mol
LogP3.65
Rot. Bonds6

About N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 1162029) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID1162029
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC NameN-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2c1C
InChIInChI=1S/C23H25FN2O4S/c1-15-9-10-17-12-18(23(27)25-22(17)16(15)2)13-26(14-19-6-5-11-30-19)31(28,29)21-8-4-3-7-20(21)24/h3-4,7-10,12,19H,5-6,11,13-14H2,1-2H3,(H,25,27)/t19-/m1/s1
InChIKeyVWLKGPMYVUSUSU-LJQANCHMSA-N
XLogP3.65
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3186058
2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1373443
2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3184347
2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1373444
N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 857193
4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3149286
2-chloro-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3183883
N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3765229
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 1175245
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1149513
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1168709
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1175255

Frequently Asked Questions

What is the IUPAC name of N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (CID 1162029) is N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is Cc1ccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2c1C.
What is the InChIKey of N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is VWLKGPMYVUSUSU-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c1-15-9-10-17-12-18(23(27)25-22(17)16(15)2)13-26(14-19-6-5-11-30-19)31(28,29)21-8-4-3-7-20(21)24/h3-4,7-10,12,19H,5-6,11,13-14H2,1-2H3,(H,25,27)/t19-/m1/s1.
What are the key properties of N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 444.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 1162029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).