methyl 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate

C22H18FN3O4S — CID 155271639

IUPACmethyl 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C#N)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C22H18FN3O4S/c1-30-22(27)15-6-7-17(14-4-5-14)21(11-15)31(28,29)25-19-10-16(13-24)18(23)12-20(19)26-8-2-3-9-26/h2-3,6-12,14,25H,4-5H2,1H3
InChIKeyGJQXVTHMQWNKLF-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.95
Rot. Bonds6

About methyl 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate

methyl 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate (PubChem CID 155271639) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is methyl 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate
PubChem CID155271639
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Namemethyl 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C#N)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C22H18FN3O4S/c1-30-22(27)15-6-7-17(14-4-5-14)21(11-15)31(28,29)25-19-10-16(13-24)18(23)12-20(19)26-8-2-3-9-26/h2-3,6-12,14,25H,4-5H2,1H3
InChIKeyGJQXVTHMQWNKLF-UHFFFAOYSA-N
XLogP3.95
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate?
The IUPAC name of methyl 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate (CID 155271639) is methyl 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate.
What is the SMILES notation for methyl 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate?
The canonical SMILES for methyl 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C#N)c(F)cc2-n2cccc2)c1.
What is the InChIKey of methyl 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate?
The InChIKey is GJQXVTHMQWNKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-30-22(27)15-6-7-17(14-4-5-14)21(11-15)31(28,29)25-19-10-16(13-24)18(23)12-20(19)26-8-2-3-9-26/h2-3,6-12,14,25H,4-5H2,1H3.
What are the key properties of methyl 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate?
methyl 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate has a molecular weight of 439.47 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate is sourced from PubChem (CID 155271639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).