3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid

C31H35F3N2O5S — CID 59162280

IUPAC3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1ccc(-c2cccc(C(=O)O)c2)cc1C(F)(F)F
InChIInChI=1S/C31H35F3N2O5S/c1-30(2,17-20-13-21-7-4-5-8-22(21)14-20)35-18-26(37)19-36(3)42(40,41)28-12-11-24(16-27(28)31(32,33)34)23-9-6-10-25(15-23)29(38)39/h4-12,15-16,20,26,35,37H,13-14,17-19H2,1-3H3,(H,38,39)/t26-/m1/s1
InChIKeyNDNIRDOEAMPWIO-AREMUKBSSA-N
MW604.69 g/mol
LogP5.23
Rot. Bonds11

About 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid

3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 59162280) has the molecular formula C31H35F3N2O5S and a molecular weight of 604.69 g/mol. Its IUPAC name is 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid
PubChem CID59162280
Molecular FormulaC31H35F3N2O5S
Molecular Weight604.69 g/mol
Exact Mass604.22
IUPAC Name3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1ccc(-c2cccc(C(=O)O)c2)cc1C(F)(F)F
InChIInChI=1S/C31H35F3N2O5S/c1-30(2,17-20-13-21-7-4-5-8-22(21)14-20)35-18-26(37)19-36(3)42(40,41)28-12-11-24(16-27(28)31(32,33)34)23-9-6-10-25(15-23)29(38)39/h4-12,15-16,20,26,35,37H,13-14,17-19H2,1-3H3,(H,38,39)/t26-/m1/s1
InChIKeyNDNIRDOEAMPWIO-AREMUKBSSA-N
XLogP5.23
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid (CID 59162280) is 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1ccc(-c2cccc(C(=O)O)c2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is NDNIRDOEAMPWIO-AREMUKBSSA-N. The full InChI is InChI=1S/C31H35F3N2O5S/c1-30(2,17-20-13-21-7-4-5-8-22(21)14-20)35-18-26(37)19-36(3)42(40,41)28-12-11-24(16-27(28)31(32,33)34)23-9-6-10-25(15-23)29(38)39/h4-12,15-16,20,26,35,37H,13-14,17-19H2,1-3H3,(H,38,39)/t26-/m1/s1.
What are the key properties of 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid?
3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 604.69 g/mol, XLogP of 5.23, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 59162280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).