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

C28H32ClFN2O5S — CID 59162671

IUPAC2-chloro-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)c(Cl)c3)c2)cc1F
InChIInChI=1S/C28H32ClFN2O5S/c1-18-8-9-19(12-26(18)30)15-28(2,3)31-16-22(33)17-32(4)38(36,37)23-7-5-6-20(13-23)21-10-11-24(27(34)35)25(29)14-21/h5-14,22,31,33H,15-17H2,1-4H3,(H,34,35)/t22-/m1/s1
InChIKeyXMOJPAKRIJICKM-JOCHJYFZSA-N
MW563.09 g/mol
LogP4.75
Rot. Bonds11

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

2-chloro-4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid (PubChem CID 59162671) has the molecular formula C28H32ClFN2O5S and a molecular weight of 563.09 g/mol. Its IUPAC name is 2-chloro-4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
PubChem CID59162671
Molecular FormulaC28H32ClFN2O5S
Molecular Weight563.09 g/mol
Exact Mass562.17
IUPAC Name2-chloro-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)c(Cl)c3)c2)cc1F
InChIInChI=1S/C28H32ClFN2O5S/c1-18-8-9-19(12-26(18)30)15-28(2,3)31-16-22(33)17-32(4)38(36,37)23-7-5-6-20(13-23)21-10-11-24(27(34)35)25(29)14-21/h5-14,22,31,33H,15-17H2,1-4H3,(H,34,35)/t22-/m1/s1
InChIKeyXMOJPAKRIJICKM-JOCHJYFZSA-N
XLogP4.75
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.09
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
CID 59162063
3-[3-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
CID 67058907
CID 89119192
CID 89119192
3-[3-[3-[[(2R)-3-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 59162632
2-[2-chloro-4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]anilino]acetic acid
CID 59162370
3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(4-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67059112
2-[4-[3-[[(2R)-3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 159016918
3-chloro-4-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
CID 67059314
5-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-fluorobenzoic acid
CID 59162111
5-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-fluorobenzoic acid
CID 67058822
3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
CID 59162117
(E)-3-[4-[4-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]prop-2-enoic acid
CID 59162571

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid (CID 59162671) is 2-chloro-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 2-chloro-4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-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)c(Cl)c3)c2)cc1F.
What is the InChIKey of 2-chloro-4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
The InChIKey is XMOJPAKRIJICKM-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H32ClFN2O5S/c1-18-8-9-19(12-26(18)30)15-28(2,3)31-16-22(33)17-32(4)38(36,37)23-7-5-6-20(13-23)21-10-11-24(27(34)35)25(29)14-21/h5-14,22,31,33H,15-17H2,1-4H3,(H,34,35)/t22-/m1/s1.
What are the key properties of 2-chloro-4-[3-[[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
2-chloro-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 563.09 g/mol, XLogP of 4.75, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-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 59162671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).