3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorobenzoic acid

C30H35FN2O5S — CID 59162140

IUPAC3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorobenzoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cccc(-c2cc(F)cc(C(=O)O)c2)c1
InChIInChI=1S/C30H35FN2O5S/c1-30(2,17-20-11-21-7-4-5-8-22(21)12-20)32-18-27(34)19-33(3)39(37,38)28-10-6-9-23(16-28)24-13-25(29(35)36)15-26(31)14-24/h4-10,13-16,20,27,32,34H,11-12,17-19H2,1-3H3,(H,35,36)/t27-/m1/s1
InChIKeyYLYCLUXYBZOTTB-HHHXNRCGSA-N
MW554.68 g/mol
LogP4.35
Rot. Bonds11

About 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorobenzoic acid

3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorobenzoic acid (PubChem CID 59162140) has the molecular formula C30H35FN2O5S and a molecular weight of 554.68 g/mol. Its IUPAC name is 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorobenzoic acid
PubChem CID59162140
Molecular FormulaC30H35FN2O5S
Molecular Weight554.68 g/mol
Exact Mass554.23
IUPAC Name3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorobenzoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cccc(-c2cc(F)cc(C(=O)O)c2)c1
InChIInChI=1S/C30H35FN2O5S/c1-30(2,17-20-11-21-7-4-5-8-22(21)12-20)32-18-27(34)19-33(3)39(37,38)28-10-6-9-23(16-28)24-13-25(29(35)36)15-26(31)14-24/h4-10,13-16,20,27,32,34H,11-12,17-19H2,1-3H3,(H,35,36)/t27-/m1/s1
InChIKeyYLYCLUXYBZOTTB-HHHXNRCGSA-N
XLogP4.35
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorobenzoic acid?
The IUPAC name of 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorobenzoic acid (CID 59162140) is 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorobenzoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cccc(-c2cc(F)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorobenzoic acid?
The InChIKey is YLYCLUXYBZOTTB-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H35FN2O5S/c1-30(2,17-20-11-21-7-4-5-8-22(21)12-20)32-18-27(34)19-33(3)39(37,38)28-10-6-9-23(16-28)24-13-25(29(35)36)15-26(31)14-24/h4-10,13-16,20,27,32,34H,11-12,17-19H2,1-3H3,(H,35,36)/t27-/m1/s1.
What are the key properties of 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorobenzoic acid?
3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorobenzoic acid has a molecular weight of 554.68 g/mol, XLogP of 4.35, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorobenzoic acid is sourced from PubChem (CID 59162140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).