3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

C36H42ClN5O7S — CID 169005917

About 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (PubChem CID 169005917) has the molecular formula C36H42ClN5O7S and a molecular weight of 724.28 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• PubChem CID: 169005917
• Molecular Formula: C36H42ClN5O7S
• Molecular Weight: 724.28 g/mol
• Exact Mass: 723.25
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• SMILES: Cc1cccc(C)c1-c1cc(OC(Cc2ccccc2)C2CN(C(=O)OC(C)(C)C)CCN2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
• InChI: InChI=1S/C36H41N5O7S.ClH/c1-23-11-9-12-24(2)32(23)28-21-31(39-34(38-28)40-49(45,46)27-16-10-15-26(20-27)33(42)43)47-30(19-25-13-7-6-8-14-25)29-22-41(18-17-37-29)35(44)48-36(3,4)5;/h6-16,20-21,29-30,37H,17-19,22H2,1-5H3,(H,42,43)(H,38,39,40);1H
• InChIKey: ZSUPNQOBHOOXFV-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 160.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.28
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (CID 169005917) is 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is Cc1cccc(C)c1-c1cc(OC(Cc2ccccc2)C2CN(C(=O)OC(C)(C)C)CCN2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The InChIKey is ZSUPNQOBHOOXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O7S.ClH/c1-23-11-9-12-24(2)32(23)28-21-31(39-34(38-28)40-49(45,46)27-16-10-15-26(20-27)33(42)43)47-30(19-25-13-7-6-8-14-25)29-22-41(18-17-37-29)35(44)48-36(3,4)5;/h6-16,20-21,29-30,37H,17-19,22H2,1-5H3,(H,42,43)(H,38,39,40);1H.

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 724.28 g/mol, XLogP of 5.88, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 169005917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).