2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]sulfamoyl]acetic acid;dihydrochloride

C26H33Cl3N4O5S — CID 157462923

About 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]sulfamoyl]acetic acid;dihydrochloride

2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]sulfamoyl]acetic acid;dihydrochloride (PubChem CID 157462923) has the molecular formula C26H33Cl3N4O5S and a molecular weight of 620.00 g/mol. Its IUPAC name is 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]sulfamoyl]acetic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]sulfamoyl]acetic acid;dihydrochloride
• PubChem CID: 157462923
• Molecular Formula: C26H33Cl3N4O5S
• Molecular Weight: 620.00 g/mol
• Exact Mass: 618.12
• IUPAC Name: 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]sulfamoyl]acetic acid;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3C[C@H]4CC[C@@H](C3)N4C)c(Cl)c2)S(=O)(=O)CC(=O)O)c1
• InChI: InChI=1S/C26H31ClN4O5S.2ClH/c1-30-19-7-8-20(30)14-22(13-19)36-24-10-9-21(15-23(24)27)31(37(34,35)16-25(32)33)11-3-5-17-4-2-6-18(12-17)26(28)29;;/h2-6,9-10,12,15,19-20,22H,7-8,11,13-14,16H2,1H3,(H3,28,29)(H,32,33);2*1H/b5-3+;;/t19-,20+,22?
• InChIKey: BUDJHGZJXTZHRM-KVZYTMAQSA-N
• XLogP: 4.41
• TPSA: 137.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.00
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]sulfamoyl]acetic acid;dihydrochloride?

The IUPAC name of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]sulfamoyl]acetic acid;dihydrochloride (CID 157462923) is 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]sulfamoyl]acetic acid;dihydrochloride.

What is the SMILES notation for 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]sulfamoyl]acetic acid;dihydrochloride?

The canonical SMILES for 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]sulfamoyl]acetic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3C[C@H]4CC[C@@H](C3)N4C)c(Cl)c2)S(=O)(=O)CC(=O)O)c1.

What is the InChIKey of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]sulfamoyl]acetic acid;dihydrochloride?

The InChIKey is BUDJHGZJXTZHRM-KVZYTMAQSA-N. The full InChI is InChI=1S/C26H31ClN4O5S.2ClH/c1-30-19-7-8-20(30)14-22(13-19)36-24-10-9-21(15-23(24)27)31(37(34,35)16-25(32)33)11-3-5-17-4-2-6-18(12-17)26(28)29;;/h2-6,9-10,12,15,19-20,22H,7-8,11,13-14,16H2,1H3,(H3,28,29)(H,32,33);2*1H/b5-3+;;/t19-,20+,22?;;.

What are the key properties of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]sulfamoyl]acetic acid;dihydrochloride?

2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]sulfamoyl]acetic acid;dihydrochloride has a molecular weight of 620.00 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]sulfamoyl]acetic acid;dihydrochloride is sourced from PubChem (CID 157462923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).