methyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C15H17FN2O6S — CID 168561461

IUPACmethyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(S(C)(=O)=O)cc2F)C(=O)N(CCO)C1
InChIInChI=1S/C15H17FN2O6S/c1-24-15(21)10-8-18(5-6-19)14(20)13(10)17-12-4-3-9(7-11(12)16)25(2,22)23/h3-4,7,17,19H,5-6,8H2,1-2H3
InChIKeySUSWZELNVVKNJT-UHFFFAOYSA-N
MW372.37 g/mol
LogP-0.10
Rot. Bonds6

About methyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168561461) has the molecular formula C15H17FN2O6S and a molecular weight of 372.37 g/mol. Its IUPAC name is methyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168561461
Molecular FormulaC15H17FN2O6S
Molecular Weight372.37 g/mol
Exact Mass372.08
IUPAC Namemethyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(S(C)(=O)=O)cc2F)C(=O)N(CCO)C1
InChIInChI=1S/C15H17FN2O6S/c1-24-15(21)10-8-18(5-6-19)14(20)13(10)17-12-4-3-9(7-11(12)16)25(2,22)23/h3-4,7,17,19H,5-6,8H2,1-2H3
InChIKeySUSWZELNVVKNJT-UHFFFAOYSA-N
XLogP-0.10
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[5-fluoro-2-(methanesulfonamido)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561147
methyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565328
methyl 4-(4-fluoro-2-methoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565157
4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-nitrobenzenesulfonic acid
CID 168561653
methyl 4-[2-(ethylamino)-5-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562527
methyl 4-(4-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560917
methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560918
methyl 4-(2-bromo-3,5-difluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562341
methyl 4-(2-chloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564566
methyl 4-(2,5-dichloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560945
methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565831
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168561461) is methyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(S(C)(=O)=O)cc2F)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is SUSWZELNVVKNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O6S/c1-24-15(21)10-8-18(5-6-19)14(20)13(10)17-12-4-3-9(7-11(12)16)25(2,22)23/h3-4,7,17,19H,5-6,8H2,1-2H3.
What are the key properties of methyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 372.37 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).