3-fluoro-5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid

C31H33FN2O5S — CID 59162264

IUPAC3-fluoro-5-[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)cc(C(=O)O)c2)c1
InChIInChI=1S/C31H33FN2O5S/c1-31(2,18-21-11-12-22-7-4-5-8-23(22)13-21)33-19-28(35)20-34(3)40(38,39)29-10-6-9-24(17-29)25-14-26(30(36)37)16-27(32)15-25/h4-17,28,33,35H,18-20H2,1-3H3,(H,36,37)/t28-/m1/s1
InChIKeyAPTYLXFKQYKDLB-MUUNZHRXSA-N
MW564.68 g/mol
LogP4.94
Rot. Bonds11

About 3-fluoro-5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid

3-fluoro-5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid (PubChem CID 59162264) has the molecular formula C31H33FN2O5S and a molecular weight of 564.68 g/mol. Its IUPAC name is 3-fluoro-5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid
PubChem CID59162264
Molecular FormulaC31H33FN2O5S
Molecular Weight564.68 g/mol
Exact Mass564.21
IUPAC Name3-fluoro-5-[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)cc(C(=O)O)c2)c1
InChIInChI=1S/C31H33FN2O5S/c1-31(2,18-21-11-12-22-7-4-5-8-23(22)13-21)33-19-28(35)20-34(3)40(38,39)29-10-6-9-24(17-29)25-14-26(30(36)37)16-27(32)15-25/h4-17,28,33,35H,18-20H2,1-3H3,(H,36,37)/t28-/m1/s1
InChIKeyAPTYLXFKQYKDLB-MUUNZHRXSA-N
XLogP4.94
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid (CID 59162264) is 3-fluoro-5-[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 3-fluoro-5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[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)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-fluoro-5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid?
The InChIKey is APTYLXFKQYKDLB-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H33FN2O5S/c1-31(2,18-21-11-12-22-7-4-5-8-23(22)13-21)33-19-28(35)20-34(3)40(38,39)29-10-6-9-24(17-29)25-14-26(30(36)37)16-27(32)15-25/h4-17,28,33,35H,18-20H2,1-3H3,(H,36,37)/t28-/m1/s1.
What are the key properties of 3-fluoro-5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid?
3-fluoro-5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid has a molecular weight of 564.68 g/mol, XLogP of 4.94, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]benzoic acid is sourced from PubChem (CID 59162264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).