(3-chloro-4-methylquinolin-2-yl)methyl 2-fluoro-5-sulfamoylbenzoate

C18H14ClFN2O4S — CID 9487702

IUPAC(3-chloro-4-methylquinolin-2-yl)methyl 2-fluoro-5-sulfamoylbenzoate
SMILESCc1c(Cl)c(COC(=O)c2cc(S(N)(=O)=O)ccc2F)nc2ccccc12
InChIInChI=1S/C18H14ClFN2O4S/c1-10-12-4-2-3-5-15(12)22-16(17(10)19)9-26-18(23)13-8-11(27(21,24)25)6-7-14(13)20/h2-8H,9H2,1H3,(H2,21,24,25)
InChIKeyLKWDXUDWVROPFL-UHFFFAOYSA-N
MW408.84 g/mol
LogP3.34
Rot. Bonds4

About (3-chloro-4-methylquinolin-2-yl)methyl 2-fluoro-5-sulfamoylbenzoate

(3-chloro-4-methylquinolin-2-yl)methyl 2-fluoro-5-sulfamoylbenzoate (PubChem CID 9487702) has the molecular formula C18H14ClFN2O4S and a molecular weight of 408.84 g/mol. Its IUPAC name is (3-chloro-4-methylquinolin-2-yl)methyl 2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name(3-chloro-4-methylquinolin-2-yl)methyl 2-fluoro-5-sulfamoylbenzoate
PubChem CID9487702
Molecular FormulaC18H14ClFN2O4S
Molecular Weight408.84 g/mol
Exact Mass408.03
IUPAC Name(3-chloro-4-methylquinolin-2-yl)methyl 2-fluoro-5-sulfamoylbenzoate
SMILESCc1c(Cl)c(COC(=O)c2cc(S(N)(=O)=O)ccc2F)nc2ccccc12
InChIInChI=1S/C18H14ClFN2O4S/c1-10-12-4-2-3-5-15(12)22-16(17(10)19)9-26-18(23)13-8-11(27(21,24)25)6-7-14(13)20/h2-8H,9H2,1H3,(H2,21,24,25)
InChIKeyLKWDXUDWVROPFL-UHFFFAOYSA-N
XLogP3.34
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chloro-4-methylquinolin-2-yl)methyl 5-acetamido-2-fluorobenzoate
CID 71887345
propyl 2-fluoro-5-sulfamoylbenzoate
CID 35544265
methyl 2-[(2-fluorobenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 8603013
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate
CID 18271109
(2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate
CID 30764484
(3-chloro-4-methylquinolin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate
CID 8985221
(3-chloro-4-methylquinolin-2-yl)methyl 3-(tetrazol-1-yl)benzoate
CID 9405642
(2-methylphenyl)methyl 2-chloro-5-sulfamoylbenzoate
CID 7994023
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16610957
3-[[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]carbamoyl]-4-methylbenzenesulfonamide
CID 24540352
2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate
CID 113246509
(3-chloro-4-methylquinolin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 29404651

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylquinolin-2-yl)methyl 2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of (3-chloro-4-methylquinolin-2-yl)methyl 2-fluoro-5-sulfamoylbenzoate (CID 9487702) is (3-chloro-4-methylquinolin-2-yl)methyl 2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for (3-chloro-4-methylquinolin-2-yl)methyl 2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for (3-chloro-4-methylquinolin-2-yl)methyl 2-fluoro-5-sulfamoylbenzoate is Cc1c(Cl)c(COC(=O)c2cc(S(N)(=O)=O)ccc2F)nc2ccccc12.
What is the InChIKey of (3-chloro-4-methylquinolin-2-yl)methyl 2-fluoro-5-sulfamoylbenzoate?
The InChIKey is LKWDXUDWVROPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O4S/c1-10-12-4-2-3-5-15(12)22-16(17(10)19)9-26-18(23)13-8-11(27(21,24)25)6-7-14(13)20/h2-8H,9H2,1H3,(H2,21,24,25).
What are the key properties of (3-chloro-4-methylquinolin-2-yl)methyl 2-fluoro-5-sulfamoylbenzoate?
(3-chloro-4-methylquinolin-2-yl)methyl 2-fluoro-5-sulfamoylbenzoate has a molecular weight of 408.84 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylquinolin-2-yl)methyl 2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 9487702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).