3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-iodophenyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

C33H38ClIN4O5S — CID 169093430

About 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-iodophenyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-iodophenyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (PubChem CID 169093430) has the molecular formula C33H38ClIN4O5S and a molecular weight of 765.11 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-iodophenyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-iodophenyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• PubChem CID: 169093430
• Molecular Formula: C33H38ClIN4O5S
• Molecular Weight: 765.11 g/mol
• Exact Mass: 764.13
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-iodophenyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• SMILES: Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)(C)C)NCc2ccc(I)cc2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
• InChI: InChI=1S/C33H37IN4O5S.ClH/c1-21-8-6-9-22(2)30(21)28-17-29(37-32(36-28)38-44(41,42)27-11-7-10-24(16-27)31(39)40)43-20-26(18-33(3,4)5)35-19-23-12-14-25(34)15-13-23;/h6-17,26,35H,18-20H2,1-5H3,(H,39,40)(H,36,37,38);1H/t26-;/m1./s1
• InChIKey: LEQLCCVNGPMSGP-UFTMZEDQSA-N
• XLogP: 7.26
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.11
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-iodophenyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-iodophenyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (CID 169093430) is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-iodophenyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-iodophenyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-iodophenyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)(C)C)NCc2ccc(I)cc2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-iodophenyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The InChIKey is LEQLCCVNGPMSGP-UFTMZEDQSA-N. The full InChI is InChI=1S/C33H37IN4O5S.ClH/c1-21-8-6-9-22(2)30(21)28-17-29(37-32(36-28)38-44(41,42)27-11-7-10-24(16-27)31(39)40)43-20-26(18-33(3,4)5)35-19-23-12-14-25(34)15-13-23;/h6-17,26,35H,18-20H2,1-5H3,(H,39,40)(H,36,37,38);1H/t26-;/m1./s1.

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-iodophenyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-iodophenyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 765.11 g/mol, XLogP of 7.26, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-iodophenyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 169093430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).