4-[4-[[2,4-bis(methoxycarbonyl)-1H-pyrrol-3-yl]sulfamoyl]phenyl]-4-oxobutanoic acid

C18H18N2O9S — CID 99794663

IUPAC4-[4-[[2,4-bis(methoxycarbonyl)-1H-pyrrol-3-yl]sulfamoyl]phenyl]-4-oxobutanoic acid
SMILESCOC(=O)c1c[nH]c(C(=O)OC)c1NS(=O)(=O)c1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C18H18N2O9S/c1-28-17(24)12-9-19-16(18(25)29-2)15(12)20-30(26,27)11-5-3-10(4-6-11)13(21)7-8-14(22)23/h3-6,9,19-20H,7-8H2,1-2H3,(H,22,23)
InChIKeyMFPOEZIRMWIZKH-UHFFFAOYSA-N
MW438.41 g/mol
LogP1.44
Rot. Bonds9

About 4-[4-[[2,4-bis(methoxycarbonyl)-1H-pyrrol-3-yl]sulfamoyl]phenyl]-4-oxobutanoic acid

4-[4-[[2,4-bis(methoxycarbonyl)-1H-pyrrol-3-yl]sulfamoyl]phenyl]-4-oxobutanoic acid (PubChem CID 99794663) has the molecular formula C18H18N2O9S and a molecular weight of 438.41 g/mol. Its IUPAC name is 4-[4-[[2,4-bis(methoxycarbonyl)-1H-pyrrol-3-yl]sulfamoyl]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[[2,4-bis(methoxycarbonyl)-1H-pyrrol-3-yl]sulfamoyl]phenyl]-4-oxobutanoic acid
PubChem CID99794663
Molecular FormulaC18H18N2O9S
Molecular Weight438.41 g/mol
Exact Mass438.07
IUPAC Name4-[4-[[2,4-bis(methoxycarbonyl)-1H-pyrrol-3-yl]sulfamoyl]phenyl]-4-oxobutanoic acid
SMILESCOC(=O)c1c[nH]c(C(=O)OC)c1NS(=O)(=O)c1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C18H18N2O9S/c1-28-17(24)12-9-19-16(18(25)29-2)15(12)20-30(26,27)11-5-3-10(4-6-11)13(21)7-8-14(22)23/h3-6,9,19-20H,7-8H2,1-2H3,(H,22,23)
InChIKeyMFPOEZIRMWIZKH-UHFFFAOYSA-N
XLogP1.44
TPSA168.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2,4-bis(methoxycarbonyl)-1H-pyrrol-3-yl]sulfamoyl]phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[[2,4-bis(methoxycarbonyl)-1H-pyrrol-3-yl]sulfamoyl]phenyl]-4-oxobutanoic acid (CID 99794663) is 4-[4-[[2,4-bis(methoxycarbonyl)-1H-pyrrol-3-yl]sulfamoyl]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[[2,4-bis(methoxycarbonyl)-1H-pyrrol-3-yl]sulfamoyl]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[[2,4-bis(methoxycarbonyl)-1H-pyrrol-3-yl]sulfamoyl]phenyl]-4-oxobutanoic acid is COC(=O)c1c[nH]c(C(=O)OC)c1NS(=O)(=O)c1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-[[2,4-bis(methoxycarbonyl)-1H-pyrrol-3-yl]sulfamoyl]phenyl]-4-oxobutanoic acid?
The InChIKey is MFPOEZIRMWIZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O9S/c1-28-17(24)12-9-19-16(18(25)29-2)15(12)20-30(26,27)11-5-3-10(4-6-11)13(21)7-8-14(22)23/h3-6,9,19-20H,7-8H2,1-2H3,(H,22,23).
What are the key properties of 4-[4-[[2,4-bis(methoxycarbonyl)-1H-pyrrol-3-yl]sulfamoyl]phenyl]-4-oxobutanoic acid?
4-[4-[[2,4-bis(methoxycarbonyl)-1H-pyrrol-3-yl]sulfamoyl]phenyl]-4-oxobutanoic acid has a molecular weight of 438.41 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2,4-bis(methoxycarbonyl)-1H-pyrrol-3-yl]sulfamoyl]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 99794663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).