2,6-difluoro-4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid

C31H32F2N2O5S — CID 59162143

IUPAC2,6-difluoro-4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid
SMILESCN(C[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)S(=O)(=O)c1cccc(-c2cc(F)c(C(=O)O)c(F)c2)c1
InChIInChI=1S/C31H32F2N2O5S/c1-31(2,17-20-11-12-21-7-4-5-8-22(21)13-20)34-18-25(36)19-35(3)41(39,40)26-10-6-9-23(14-26)24-15-27(32)29(30(37)38)28(33)16-24/h4-16,25,34,36H,17-19H2,1-3H3,(H,37,38)/t25-/m1/s1
InChIKeyJLGCFPLUUBYMPL-RUZDIDTESA-N
MW582.67 g/mol
LogP5.08
Rot. Bonds11

About 2,6-difluoro-4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid

2,6-difluoro-4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid (PubChem CID 59162143) has the molecular formula C31H32F2N2O5S and a molecular weight of 582.67 g/mol. Its IUPAC name is 2,6-difluoro-4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid
PubChem CID59162143
Molecular FormulaC31H32F2N2O5S
Molecular Weight582.67 g/mol
Exact Mass582.20
IUPAC Name2,6-difluoro-4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid
SMILESCN(C[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)S(=O)(=O)c1cccc(-c2cc(F)c(C(=O)O)c(F)c2)c1
InChIInChI=1S/C31H32F2N2O5S/c1-31(2,17-20-11-12-21-7-4-5-8-22(21)13-20)34-18-25(36)19-35(3)41(39,40)26-10-6-9-23(14-26)24-15-27(32)29(30(37)38)28(33)16-24/h4-16,25,34,36H,17-19H2,1-3H3,(H,37,38)/t25-/m1/s1
InChIKeyJLGCFPLUUBYMPL-RUZDIDTESA-N
XLogP5.08
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid?
The IUPAC name of 2,6-difluoro-4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid (CID 59162143) is 2,6-difluoro-4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid?
The canonical SMILES for 2,6-difluoro-4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid is CN(C[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)S(=O)(=O)c1cccc(-c2cc(F)c(C(=O)O)c(F)c2)c1.
What is the InChIKey of 2,6-difluoro-4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid?
The InChIKey is JLGCFPLUUBYMPL-RUZDIDTESA-N. The full InChI is InChI=1S/C31H32F2N2O5S/c1-31(2,17-20-11-12-21-7-4-5-8-22(21)13-20)34-18-25(36)19-35(3)41(39,40)26-10-6-9-23(14-26)24-15-27(32)29(30(37)38)28(33)16-24/h4-16,25,34,36H,17-19H2,1-3H3,(H,37,38)/t25-/m1/s1.
What are the key properties of 2,6-difluoro-4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid?
2,6-difluoro-4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid has a molecular weight of 582.67 g/mol, XLogP of 5.08, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid is sourced from PubChem (CID 59162143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).