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

C28H32F2N2O5S — CID 59162346

IUPAC3-fluoro-4-[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)cc3F)c2)cc1F
InChIInChI=1S/C28H32F2N2O5S/c1-18-8-9-19(12-25(18)29)15-28(2,3)31-16-22(33)17-32(4)38(36,37)23-7-5-6-20(13-23)24-11-10-21(27(34)35)14-26(24)30/h5-14,22,31,33H,15-17H2,1-4H3,(H,34,35)/t22-/m1/s1
InChIKeyQBYQMFBPBKVTCS-JOCHJYFZSA-N
MW546.64 g/mol
LogP4.23
Rot. Bonds11

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

3-fluoro-4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid (PubChem CID 59162346) has the molecular formula C28H32F2N2O5S and a molecular weight of 546.64 g/mol. Its IUPAC name is 3-fluoro-4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
PubChem CID59162346
Molecular FormulaC28H32F2N2O5S
Molecular Weight546.64 g/mol
Exact Mass546.20
IUPAC Name3-fluoro-4-[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)cc3F)c2)cc1F
InChIInChI=1S/C28H32F2N2O5S/c1-18-8-9-19(12-25(18)29)15-28(2,3)31-16-22(33)17-32(4)38(36,37)23-7-5-6-20(13-23)24-11-10-21(27(34)35)14-26(24)30/h5-14,22,31,33H,15-17H2,1-4H3,(H,34,35)/t22-/m1/s1
InChIKeyQBYQMFBPBKVTCS-JOCHJYFZSA-N
XLogP4.23
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.64
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid (CID 59162346) is 3-fluoro-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 3-fluoro-4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
The canonical SMILES for 3-fluoro-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)cc3F)c2)cc1F.
What is the InChIKey of 3-fluoro-4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
The InChIKey is QBYQMFBPBKVTCS-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H32F2N2O5S/c1-18-8-9-19(12-25(18)29)15-28(2,3)31-16-22(33)17-32(4)38(36,37)23-7-5-6-20(13-23)24-11-10-21(27(34)35)14-26(24)30/h5-14,22,31,33H,15-17H2,1-4H3,(H,34,35)/t22-/m1/s1.
What are the key properties of 3-fluoro-4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
3-fluoro-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 546.64 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-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 59162346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).