3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-methoxycarbonylspiro[3.3]heptan-2-yl)amino]-5-methylhexoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

C35H45ClN4O7S — CID 169005794

About 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-methoxycarbonylspiro[3.3]heptan-2-yl)amino]-5-methylhexoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-methoxycarbonylspiro[3.3]heptan-2-yl)amino]-5-methylhexoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (PubChem CID 169005794) has the molecular formula C35H45ClN4O7S and a molecular weight of 701.29 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-methoxycarbonylspiro[3.3]heptan-2-yl)amino]-5-methylhexoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-methoxycarbonylspiro[3.3]heptan-2-yl)amino]-5-methylhexoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• PubChem CID: 169005794
• Molecular Formula: C35H45ClN4O7S
• Molecular Weight: 701.29 g/mol
• Exact Mass: 700.27
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-methoxycarbonylspiro[3.3]heptan-2-yl)amino]-5-methylhexoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• SMILES: COC(=O)C1CC2(CC(N[C@H](CCC(C)C)COc3cc(-c4c(C)cccc4C)nc(NS(=O)(=O)c4cccc(C(=O)O)c4)n3)C2)C1.Cl
• InChI: InChI=1S/C35H44N4O7S.ClH/c1-21(2)12-13-26(36-27-18-35(19-27)16-25(17-35)33(42)45-5)20-46-30-15-29(31-22(3)8-6-9-23(31)4)37-34(38-30)39-47(43,44)28-11-7-10-24(14-28)32(40)41;/h6-11,14-15,21,25-27,36H,12-13,16-20H2,1-5H3,(H,40,41)(H,37,38,39);1H/t25?,26-,27?,35?;/m1./s1
• InChIKey: PXMNOLPAAJWEIO-WIFNCUBUSA-N
• XLogP: 6.19
• TPSA: 156.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.29
LogP ≤ 5	6.19
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-[(2R)-2-[(6-methoxycarbonylspiro[3.3]heptan-2-yl)amino]-5-methylhexoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-methoxycarbonylspiro[3.3]heptan-2-yl)amino]-5-methylhexoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (CID 169005794) is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-methoxycarbonylspiro[3.3]heptan-2-yl)amino]-5-methylhexoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-methoxycarbonylspiro[3.3]heptan-2-yl)amino]-5-methylhexoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-methoxycarbonylspiro[3.3]heptan-2-yl)amino]-5-methylhexoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is COC(=O)C1CC2(CC(N[C@H](CCC(C)C)COc3cc(-c4c(C)cccc4C)nc(NS(=O)(=O)c4cccc(C(=O)O)c4)n3)C2)C1.Cl.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-methoxycarbonylspiro[3.3]heptan-2-yl)amino]-5-methylhexoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The InChIKey is PXMNOLPAAJWEIO-WIFNCUBUSA-N. The full InChI is InChI=1S/C35H44N4O7S.ClH/c1-21(2)12-13-26(36-27-18-35(19-27)16-25(17-35)33(42)45-5)20-46-30-15-29(31-22(3)8-6-9-23(31)4)37-34(38-30)39-47(43,44)28-11-7-10-24(14-28)32(40)41;/h6-11,14-15,21,25-27,36H,12-13,16-20H2,1-5H3,(H,40,41)(H,37,38,39);1H/t25?,26-,27?,35?;/m1./s1.

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-methoxycarbonylspiro[3.3]heptan-2-yl)amino]-5-methylhexoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-methoxycarbonylspiro[3.3]heptan-2-yl)amino]-5-methylhexoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 701.29 g/mol, XLogP of 6.19, 14 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-[(2R)-2-[(6-methoxycarbonylspiro[3.3]heptan-2-yl)amino]-5-methylhexoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 169005794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).