5-[bis(pyridin-2-ylmethyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid

C18H18N4O4S — CID 2810319

IUPAC5-[bis(pyridin-2-ylmethyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1S(=O)(=O)N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C18H18N4O4S/c1-21-16(18(23)24)8-9-17(21)27(25,26)22(12-14-6-2-4-10-19-14)13-15-7-3-5-11-20-15/h2-11H,12-13H2,1H3,(H,23,24)
InChIKeyDKVVGTAEPRLUQR-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.90
Rot. Bonds7

About 5-[bis(pyridin-2-ylmethyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid

5-[bis(pyridin-2-ylmethyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 2810319) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 5-[bis(pyridin-2-ylmethyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[bis(pyridin-2-ylmethyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID2810319
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name5-[bis(pyridin-2-ylmethyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1S(=O)(=O)N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C18H18N4O4S/c1-21-16(18(23)24)8-9-17(21)27(25,26)22(12-14-6-2-4-10-19-14)13-15-7-3-5-11-20-15/h2-11H,12-13H2,1H3,(H,23,24)
InChIKeyDKVVGTAEPRLUQR-UHFFFAOYSA-N
XLogP1.90
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[bis(pyridin-2-ylmethyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 5-[bis(pyridin-2-ylmethyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid (CID 2810319) is 5-[bis(pyridin-2-ylmethyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[bis(pyridin-2-ylmethyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-[bis(pyridin-2-ylmethyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid is Cn1c(C(=O)O)ccc1S(=O)(=O)N(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 5-[bis(pyridin-2-ylmethyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is DKVVGTAEPRLUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-21-16(18(23)24)8-9-17(21)27(25,26)22(12-14-6-2-4-10-19-14)13-15-7-3-5-11-20-15/h2-11H,12-13H2,1H3,(H,23,24).
What are the key properties of 5-[bis(pyridin-2-ylmethyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid?
5-[bis(pyridin-2-ylmethyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 386.43 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(pyridin-2-ylmethyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 2810319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).