N-[[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]methyl]-N-[[4-[(1-oxoisochromen-5-yl)sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[[4-[[2-(hydroxymethyl)phenyl]sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

C61H52FN9O12S3 — CID 88920030

About N-[[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]methyl]-N-[[4-[(1-oxoisochromen-5-yl)sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[[4-[[2-(hydroxymethyl)phenyl]sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

N-[[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]methyl]-N-[[4-[(1-oxoisochromen-5-yl)sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[[4-[[2-(hydroxymethyl)phenyl]sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 88920030) has the molecular formula C61H52FN9O12S3 and a molecular weight of 1218.34 g/mol. Its IUPAC name is N-[[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]methyl]-N-[[4-[(1-oxoisochromen-5-yl)sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[[4-[[2-(hydroxymethyl)phenyl]sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]methyl]-N-[[4-[(1-oxoisochromen-5-yl)sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[[4-[[2-(hydroxymethyl)phenyl]sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
• PubChem CID: 88920030
• Molecular Formula: C61H52FN9O12S3
• Molecular Weight: 1218.34 g/mol
• Exact Mass: 1217.29
• IUPAC Name: N-[[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]methyl]-N-[[4-[(1-oxoisochromen-5-yl)sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[[4-[[2-(hydroxymethyl)phenyl]sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
• SMILES: CCOc1ccc(NS(=O)(=O)c2ccc(CN(Cc3ccc(S(=O)(=O)Nc4cccc5c(=O)occc45)cc3)C(=O)c3cc4cnccc4[nH]3)cc2)c(F)c1.O=C(NCc1ccc(S(=O)(=O)Nc2ccccc2CO)cc1)c1cc2cnccc2[nH]1
• InChI: InChI=1S/C39H32FN5O8S2.C22H20N4O4S/c1-2-52-28-10-15-36(33(40)21-28)44-55(50,51)30-13-8-26(9-14-30)24-45(38(46)37-20-27-22-41-18-16-34(27)42-37)23-25-6-11-29(12-7-25)54(48,49)43-35-5-3-4-32-31(35)17-19-53-39(32)47;27-14-16-3-1-2-4-20(16)26-31(29,30)18-7-5-15(6-8-18)12-24-22(28)21-11-17-13-23-10-9-19(17)25-21/h3-22,42-44H,2,23-24H2,1H3;1-11,13,25-27H,12,14H2,(H,24,28)
• InChIKey: YBLPFSZNEHTLQU-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 304.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1218.34
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]methyl]-N-[[4-[(1-oxoisochromen-5-yl)sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[[4-[[2-(hydroxymethyl)phenyl]sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?

The IUPAC name of N-[[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]methyl]-N-[[4-[(1-oxoisochromen-5-yl)sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[[4-[[2-(hydroxymethyl)phenyl]sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 88920030) is N-[[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]methyl]-N-[[4-[(1-oxoisochromen-5-yl)sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[[4-[[2-(hydroxymethyl)phenyl]sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]methyl]-N-[[4-[(1-oxoisochromen-5-yl)sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[[4-[[2-(hydroxymethyl)phenyl]sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?

The canonical SMILES for N-[[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]methyl]-N-[[4-[(1-oxoisochromen-5-yl)sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[[4-[[2-(hydroxymethyl)phenyl]sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is CCOc1ccc(NS(=O)(=O)c2ccc(CN(Cc3ccc(S(=O)(=O)Nc4cccc5c(=O)occc45)cc3)C(=O)c3cc4cnccc4[nH]3)cc2)c(F)c1.O=C(NCc1ccc(S(=O)(=O)Nc2ccccc2CO)cc1)c1cc2cnccc2[nH]1.

What is the InChIKey of N-[[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]methyl]-N-[[4-[(1-oxoisochromen-5-yl)sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[[4-[[2-(hydroxymethyl)phenyl]sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?

The InChIKey is YBLPFSZNEHTLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32FN5O8S2.C22H20N4O4S/c1-2-52-28-10-15-36(33(40)21-28)44-55(50,51)30-13-8-26(9-14-30)24-45(38(46)37-20-27-22-41-18-16-34(27)42-37)23-25-6-11-29(12-7-25)54(48,49)43-35-5-3-4-32-31(35)17-19-53-39(32)47;27-14-16-3-1-2-4-20(16)26-31(29,30)18-7-5-15(6-8-18)12-24-22(28)21-11-17-13-23-10-9-19(17)25-21/h3-22,42-44H,2,23-24H2,1H3;1-11,13,25-27H,12,14H2,(H,24,28).

What are the key properties of N-[[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]methyl]-N-[[4-[(1-oxoisochromen-5-yl)sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[[4-[[2-(hydroxymethyl)phenyl]sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?

N-[[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]methyl]-N-[[4-[(1-oxoisochromen-5-yl)sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[[4-[[2-(hydroxymethyl)phenyl]sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 1218.34 g/mol, XLogP of 9.44, 20 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]methyl]-N-[[4-[(1-oxoisochromen-5-yl)sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[[4-[[2-(hydroxymethyl)phenyl]sulfamoyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 88920030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).