2-[3-[[[4-(1-hydroxyhexyl)phenyl]methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid

C30H36N2O5S — CID 174429772

About 2-[3-[[[4-(1-hydroxyhexyl)phenyl]methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid

2-[3-[[[4-(1-hydroxyhexyl)phenyl]methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid (PubChem CID 174429772) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is 2-[3-[[[4-(1-hydroxyhexyl)phenyl]methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[[4-(1-hydroxyhexyl)phenyl]methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid
• PubChem CID: 174429772
• Molecular Formula: C30H36N2O5S
• Molecular Weight: 536.69 g/mol
• Exact Mass: 536.23
• IUPAC Name: 2-[3-[[[4-(1-hydroxyhexyl)phenyl]methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid
• SMILES: C=CC(c1cccnc1)S(=O)(=O)N(Cc1ccc(C(O)CCCCC)cc1)Cc1cccc(CC(=O)O)c1
• InChI: InChI=1S/C30H36N2O5S/c1-3-5-6-12-28(33)26-15-13-23(14-16-26)21-32(22-25-10-7-9-24(18-25)19-30(34)35)38(36,37)29(4-2)27-11-8-17-31-20-27/h4,7-11,13-18,20,28-29,33H,2-3,5-6,12,19,21-22H2,1H3,(H,34,35)
• InChIKey: CJBKXEOTSCCKRH-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 107.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.69
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[4-(1-hydroxyhexyl)phenyl]methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid?

The IUPAC name of 2-[3-[[[4-(1-hydroxyhexyl)phenyl]methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid (CID 174429772) is 2-[3-[[[4-(1-hydroxyhexyl)phenyl]methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[[[4-(1-hydroxyhexyl)phenyl]methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid?

The canonical SMILES for 2-[3-[[[4-(1-hydroxyhexyl)phenyl]methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid is C=CC(c1cccnc1)S(=O)(=O)N(Cc1ccc(C(O)CCCCC)cc1)Cc1cccc(CC(=O)O)c1.

What is the InChIKey of 2-[3-[[[4-(1-hydroxyhexyl)phenyl]methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid?

The InChIKey is CJBKXEOTSCCKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O5S/c1-3-5-6-12-28(33)26-15-13-23(14-16-26)21-32(22-25-10-7-9-24(18-25)19-30(34)35)38(36,37)29(4-2)27-11-8-17-31-20-27/h4,7-11,13-18,20,28-29,33H,2-3,5-6,12,19,21-22H2,1H3,(H,34,35).

What are the key properties of 2-[3-[[[4-(1-hydroxyhexyl)phenyl]methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid?

2-[3-[[[4-(1-hydroxyhexyl)phenyl]methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid has a molecular weight of 536.69 g/mol, XLogP of 5.58, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[[4-(1-hydroxyhexyl)phenyl]methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 174429772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).