2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-pyridin-4-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid

C28H30ClN5O5S — CID 91604365

About 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-pyridin-4-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid

2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-pyridin-4-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid (PubChem CID 91604365) has the molecular formula C28H30ClN5O5S and a molecular weight of 584.10 g/mol. Its IUPAC name is 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-pyridin-4-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-pyridin-4-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
• PubChem CID: 91604365
• Molecular Formula: C28H30ClN5O5S
• Molecular Weight: 584.10 g/mol
• Exact Mass: 583.17
• IUPAC Name: 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-pyridin-4-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
• SMILES: [H]/N=C(\N)c1cccc(C=CCN(c2ccc(OC3CCN(c4ccncc4)CC3)c(Cl)c2)S(=O)(=O)CC(=O)O)c1
• InChI: InChI=1S/C28H30ClN5O5S/c29-25-18-23(6-7-26(25)39-24-10-15-33(16-11-24)22-8-12-32-13-9-22)34(40(37,38)19-27(35)36)14-2-4-20-3-1-5-21(17-20)28(30)31/h1-9,12-13,17-18,24H,10-11,14-16,19H2,(H3,30,31)(H,35,36)
• InChIKey: SPCDKBNQTIJTNC-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 149.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.10
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-pyridin-4-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?

The IUPAC name of 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-pyridin-4-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid (CID 91604365) is 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-pyridin-4-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid.

What is the SMILES notation for 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-pyridin-4-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?

The canonical SMILES for 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-pyridin-4-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid is [H]/N=C(\N)c1cccc(C=CCN(c2ccc(OC3CCN(c4ccncc4)CC3)c(Cl)c2)S(=O)(=O)CC(=O)O)c1.

What is the InChIKey of 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-pyridin-4-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?

The InChIKey is SPCDKBNQTIJTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O5S/c29-25-18-23(6-7-26(25)39-24-10-15-33(16-11-24)22-8-12-32-13-9-22)34(40(37,38)19-27(35)36)14-2-4-20-3-1-5-21(17-20)28(30)31/h1-9,12-13,17-18,24H,10-11,14-16,19H2,(H3,30,31)(H,35,36).

What are the key properties of 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-pyridin-4-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?

2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-pyridin-4-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid has a molecular weight of 584.10 g/mol, XLogP of 4.00, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-pyridin-4-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid is sourced from PubChem (CID 91604365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).