methyl 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylate

C17H11F2N3O4S2 — CID 167206503

IUPACmethyl 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2cc(S(=O)(=O)Nc3ccc(C#N)cc3F)c[nH]2)c1F
InChIInChI=1S/C17H11F2N3O4S2/c1-26-17(23)16-15(19)11(8-27-16)14-5-10(7-21-14)28(24,25)22-13-3-2-9(6-20)4-12(13)18/h2-5,7-8,21-22H,1H3
InChIKeyRBFRMJXPOGSWSR-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.48
Rot. Bonds5

About methyl 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylate

methyl 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylate (PubChem CID 167206503) has the molecular formula C17H11F2N3O4S2 and a molecular weight of 423.42 g/mol. Its IUPAC name is methyl 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylate
PubChem CID167206503
Molecular FormulaC17H11F2N3O4S2
Molecular Weight423.42 g/mol
Exact Mass423.02
IUPAC Namemethyl 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2cc(S(=O)(=O)Nc3ccc(C#N)cc3F)c[nH]2)c1F
InChIInChI=1S/C17H11F2N3O4S2/c1-26-17(23)16-15(19)11(8-27-16)14-5-10(7-21-14)28(24,25)22-13-3-2-9(6-20)4-12(13)18/h2-5,7-8,21-22H,1H3
InChIKeyRBFRMJXPOGSWSR-UHFFFAOYSA-N
XLogP3.48
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylate?
The IUPAC name of methyl 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylate (CID 167206503) is methyl 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylate?
The canonical SMILES for methyl 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylate is COC(=O)c1scc(-c2cc(S(=O)(=O)Nc3ccc(C#N)cc3F)c[nH]2)c1F.
What is the InChIKey of methyl 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylate?
The InChIKey is RBFRMJXPOGSWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N3O4S2/c1-26-17(23)16-15(19)11(8-27-16)14-5-10(7-21-14)28(24,25)22-13-3-2-9(6-20)4-12(13)18/h2-5,7-8,21-22H,1H3.
What are the key properties of methyl 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylate?
methyl 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylate has a molecular weight of 423.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylate is sourced from PubChem (CID 167206503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).