2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide

C25H28ClF2N3O5S — CID 146496196

About 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide

2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 146496196) has the molecular formula C25H28ClF2N3O5S and a molecular weight of 556.03 g/mol. Its IUPAC name is 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 146496196
• Molecular Formula: C25H28ClF2N3O5S
• Molecular Weight: 556.03 g/mol
• Exact Mass: 555.14
• IUPAC Name: 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: O=C(Nc1ccc(F)c(F)c1)c1c(Cl)c(S(=O)(=O)NC2C3CCC2CC(O)(CO)C3)c2n1CCCC=C2
• InChI: InChI=1S/C25H28ClF2N3O5S/c26-20-22(24(33)29-16-7-8-17(27)18(28)10-16)31-9-3-1-2-4-19(31)23(20)37(35,36)30-21-14-5-6-15(21)12-25(34,11-14)13-32/h2,4,7-8,10,14-15,21,30,32,34H,1,3,5-6,9,11-13H2,(H,29,33)
• InChIKey: QORIKUBYAYBPME-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 120.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.03
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?

The IUPAC name of 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide (CID 146496196) is 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?

The canonical SMILES for 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide is O=C(Nc1ccc(F)c(F)c1)c1c(Cl)c(S(=O)(=O)NC2C3CCC2CC(O)(CO)C3)c2n1CCCC=C2.

What is the InChIKey of 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is QORIKUBYAYBPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N3O5S/c26-20-22(24(33)29-16-7-8-17(27)18(28)10-16)31-9-3-1-2-4-19(31)23(20)37(35,36)30-21-14-5-6-15(21)12-25(34,11-14)13-32/h2,4,7-8,10,14-15,21,30,32,34H,1,3,5-6,9,11-13H2,(H,29,33).

What are the key properties of 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?

2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 556.03 g/mol, XLogP of 3.67, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 146496196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).