methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoate

C24H20FN3O4S2 — CID 155271704

IUPACmethyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C24H20FN3O4S2/c1-32-24(29)16-6-7-17(15-4-5-15)23(12-16)34(30,31)27-20-13-18(22-8-9-26-33-22)19(25)14-21(20)28-10-2-3-11-28/h2-3,6-15,27H,4-5H2,1H3
InChIKeyTZWLPEFUYHRRNC-UHFFFAOYSA-N
MW497.57 g/mol
LogP5.20
Rot. Bonds7

About methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoate

methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoate (PubChem CID 155271704) has the molecular formula C24H20FN3O4S2 and a molecular weight of 497.57 g/mol. Its IUPAC name is methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoate
PubChem CID155271704
Molecular FormulaC24H20FN3O4S2
Molecular Weight497.57 g/mol
Exact Mass497.09
IUPAC Namemethyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C24H20FN3O4S2/c1-32-24(29)16-6-7-17(15-4-5-15)23(12-16)34(30,31)27-20-13-18(22-8-9-26-33-22)19(25)14-21(20)28-10-2-3-11-28/h2-3,6-15,27H,4-5H2,1H3
InChIKeyTZWLPEFUYHRRNC-UHFFFAOYSA-N
XLogP5.20
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoate (CID 155271704) is methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)c(F)cc2-n2cccc2)c1.
What is the InChIKey of methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoate?
The InChIKey is TZWLPEFUYHRRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O4S2/c1-32-24(29)16-6-7-17(15-4-5-15)23(12-16)34(30,31)27-20-13-18(22-8-9-26-33-22)19(25)14-21(20)28-10-2-3-11-28/h2-3,6-15,27H,4-5H2,1H3.
What are the key properties of methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoate?
methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoate has a molecular weight of 497.57 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 155271704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).