4-chloro-5-(4-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-2-methylpyridine

C15H14ClFN2O4S — CID 175193399

IUPAC4-chloro-5-(4-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-2-methylpyridine
SMILESCCOC(=O)c1ccc(N(c2cnc(C)cc2Cl)S(=O)O)c(F)c1
InChIInChI=1S/C15H14ClFN2O4S/c1-3-23-15(20)10-4-5-13(12(17)7-10)19(24(21)22)14-8-18-9(2)6-11(14)16/h4-8H,3H2,1-2H3,(H,21,22)
InChIKeyCTNWRNWPBMFNDT-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.63
Rot. Bonds5

About 4-chloro-5-(4-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-2-methylpyridine

4-chloro-5-(4-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-2-methylpyridine (PubChem CID 175193399) has the molecular formula C15H14ClFN2O4S and a molecular weight of 372.81 g/mol. Its IUPAC name is 4-chloro-5-(4-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-2-methylpyridine.

Molecular Properties

Compound Name4-chloro-5-(4-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-2-methylpyridine
PubChem CID175193399
Molecular FormulaC15H14ClFN2O4S
Molecular Weight372.81 g/mol
Exact Mass372.03
IUPAC Name4-chloro-5-(4-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-2-methylpyridine
SMILESCCOC(=O)c1ccc(N(c2cnc(C)cc2Cl)S(=O)O)c(F)c1
InChIInChI=1S/C15H14ClFN2O4S/c1-3-23-15(20)10-4-5-13(12(17)7-10)19(24(21)22)14-8-18-9(2)6-11(14)16/h4-8H,3H2,1-2H3,(H,21,22)
InChIKeyCTNWRNWPBMFNDT-UHFFFAOYSA-N
XLogP3.63
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-[5-chloro-2-(2-hydroxypropyl)-N-sulfinoanilino]-4-ethoxycarbonyl-2-fluorobenzene
CID 175200275
(4-chloro-2,5-difluorophenyl)-(4-ethoxycarbonyl-2-fluorophenyl)sulfamic acid
CID 175441015
5-ethoxycarbonyl-1-fluoro-3-methyl-2-(4-methyl-N-sulfinoanilino)benzene
CID 175130317
6-chloro-3-(5-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-5-fluoro-1-heptylindole
CID 175396268
5-ethoxycarbonyl-2-fluorobenzenesulfinic acid
CID 165453657
sodium 4-ethoxycarbonyl-2-fluorobenzenesulfinate
CID 165450254
ethyl 1,4-dichloroisoquinoline-7-carboxylate
CID 18698389
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 6,7-dichloronaphthalene-2-carboxylate
CID 10588016
ethyl 6-(aminomethyl)pyridine-3-carboxylate;hydrochloride
CID 57360953
ethyl 2-chloroquinoline-7-carboxylate
CID 72942632
ethyl 4-chloro-3-ethylsulfanylbenzoate
CID 91876324

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-2-methylpyridine?
The IUPAC name of 4-chloro-5-(4-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-2-methylpyridine (CID 175193399) is 4-chloro-5-(4-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-2-methylpyridine.
What is the SMILES notation for 4-chloro-5-(4-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-2-methylpyridine?
The canonical SMILES for 4-chloro-5-(4-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-2-methylpyridine is CCOC(=O)c1ccc(N(c2cnc(C)cc2Cl)S(=O)O)c(F)c1.
What is the InChIKey of 4-chloro-5-(4-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-2-methylpyridine?
The InChIKey is CTNWRNWPBMFNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O4S/c1-3-23-15(20)10-4-5-13(12(17)7-10)19(24(21)22)14-8-18-9(2)6-11(14)16/h4-8H,3H2,1-2H3,(H,21,22).
What are the key properties of 4-chloro-5-(4-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-2-methylpyridine?
4-chloro-5-(4-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-2-methylpyridine has a molecular weight of 372.81 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-2-methylpyridine is sourced from PubChem (CID 175193399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).