3-[2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]ethyl-methylamino]propane-1-sulfonic acid

C33H36Cl2F2N4O5S2 — CID 163815755

About 3-[2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]ethyl-methylamino]propane-1-sulfonic acid

3-[2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]ethyl-methylamino]propane-1-sulfonic acid (PubChem CID 163815755) has the molecular formula C33H36Cl2F2N4O5S2 and a molecular weight of 741.71 g/mol. Its IUPAC name is 3-[2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]ethyl-methylamino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]ethyl-methylamino]propane-1-sulfonic acid
• PubChem CID: 163815755
• Molecular Formula: C33H36Cl2F2N4O5S2
• Molecular Weight: 741.71 g/mol
• Exact Mass: 740.15
• IUPAC Name: 3-[2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]ethyl-methylamino]propane-1-sulfonic acid
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(C(=O)NCCN(C)CCCS(=O)(=O)O)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl
• InChI: InChI=1S/C33H36Cl2F2N4O5S2/c1-33(2,22-6-11-26(34)29(18-22)46-4)30-19-39-32(41(30)24-9-7-23(36)8-10-24)47-20-25-27(35)16-21(17-28(25)37)31(42)38-12-14-40(3)13-5-15-48(43,44)45/h6-11,16-19H,5,12-15,20H2,1-4H3,(H,38,42)(H,43,44,45)
• InChIKey: NREKLOIYXVHLKX-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.71
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]ethyl-methylamino]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]ethyl-methylamino]propane-1-sulfonic acid (CID 163815755) is 3-[2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]ethyl-methylamino]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]ethyl-methylamino]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]ethyl-methylamino]propane-1-sulfonic acid is COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(C(=O)NCCN(C)CCCS(=O)(=O)O)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl.

What is the InChIKey of 3-[2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]ethyl-methylamino]propane-1-sulfonic acid?

The InChIKey is NREKLOIYXVHLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2F2N4O5S2/c1-33(2,22-6-11-26(34)29(18-22)46-4)30-19-39-32(41(30)24-9-7-23(36)8-10-24)47-20-25-27(35)16-21(17-28(25)37)31(42)38-12-14-40(3)13-5-15-48(43,44)45/h6-11,16-19H,5,12-15,20H2,1-4H3,(H,38,42)(H,43,44,45).

What are the key properties of 3-[2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]ethyl-methylamino]propane-1-sulfonic acid?

3-[2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]ethyl-methylamino]propane-1-sulfonic acid has a molecular weight of 741.71 g/mol, XLogP of 7.02, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]ethyl-methylamino]propane-1-sulfonic acid is sourced from PubChem (CID 163815755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).