4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid

C28H33FN2O5S — CID 59162552

IUPAC4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
SMILESCc1ccc(CC(C)(C)NC[C@@H](O)CN(C)S(=O)(=O)c2cccc(-c3ccc(C(=O)O)cc3)c2)cc1F
InChIInChI=1S/C28H33FN2O5S/c1-19-8-9-20(14-26(19)29)16-28(2,3)30-17-24(32)18-31(4)37(35,36)25-7-5-6-23(15-25)21-10-12-22(13-11-21)27(33)34/h5-15,24,30,32H,16-18H2,1-4H3,(H,33,34)/t24-/m1/s1
InChIKeySUWBNYFMAZMDEG-XMMPIXPASA-N
MW528.65 g/mol
LogP4.09
Rot. Bonds11

About 4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid

4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid (PubChem CID 59162552) has the molecular formula C28H33FN2O5S and a molecular weight of 528.65 g/mol. Its IUPAC name is 4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
PubChem CID59162552
Molecular FormulaC28H33FN2O5S
Molecular Weight528.65 g/mol
Exact Mass528.21
IUPAC Name4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
SMILESCc1ccc(CC(C)(C)NC[C@@H](O)CN(C)S(=O)(=O)c2cccc(-c3ccc(C(=O)O)cc3)c2)cc1F
InChIInChI=1S/C28H33FN2O5S/c1-19-8-9-20(14-26(19)29)16-28(2,3)30-17-24(32)18-31(4)37(35,36)25-7-5-6-23(15-25)21-10-12-22(13-11-21)27(33)34/h5-15,24,30,32H,16-18H2,1-4H3,(H,33,34)/t24-/m1/s1
InChIKeySUWBNYFMAZMDEG-XMMPIXPASA-N
XLogP4.09
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid (CID 59162552) is 4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid is Cc1ccc(CC(C)(C)NC[C@@H](O)CN(C)S(=O)(=O)c2cccc(-c3ccc(C(=O)O)cc3)c2)cc1F.
What is the InChIKey of 4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
The InChIKey is SUWBNYFMAZMDEG-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33FN2O5S/c1-19-8-9-20(14-26(19)29)16-28(2,3)30-17-24(32)18-31(4)37(35,36)25-7-5-6-23(15-25)21-10-12-22(13-11-21)27(33)34/h5-15,24,30,32H,16-18H2,1-4H3,(H,33,34)/t24-/m1/s1.
What are the key properties of 4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid has a molecular weight of 528.65 g/mol, XLogP of 4.09, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid is sourced from PubChem (CID 59162552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).