3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]-5-fluorobenzoic acid

C31H37FN2O6S — CID 59162420

IUPAC3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]-5-fluorobenzoic acid
SMILESCOc1ccc(-c2cc(F)cc(C(=O)O)c2)cc1S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1
InChIInChI=1S/C31H37FN2O6S/c1-31(2,17-20-11-21-7-5-6-8-22(21)12-20)33-18-27(35)19-34(3)41(38,39)29-16-23(9-10-28(29)40-4)24-13-25(30(36)37)15-26(32)14-24/h5-10,13-16,20,27,33,35H,11-12,17-19H2,1-4H3,(H,36,37)/t27-/m1/s1
InChIKeyHRVPGPBSMQGKMY-HHHXNRCGSA-N
MW584.71 g/mol
LogP4.35
Rot. Bonds12

About 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]-5-fluorobenzoic acid

3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]-5-fluorobenzoic acid (PubChem CID 59162420) has the molecular formula C31H37FN2O6S and a molecular weight of 584.71 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]-4-methoxyphenyl]-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]-4-methoxyphenyl]-5-fluorobenzoic acid
PubChem CID59162420
Molecular FormulaC31H37FN2O6S
Molecular Weight584.71 g/mol
Exact Mass584.24
IUPAC Name3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]-5-fluorobenzoic acid
SMILESCOc1ccc(-c2cc(F)cc(C(=O)O)c2)cc1S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1
InChIInChI=1S/C31H37FN2O6S/c1-31(2,17-20-11-21-7-5-6-8-22(21)12-20)33-18-27(35)19-34(3)41(38,39)29-16-23(9-10-28(29)40-4)24-13-25(30(36)37)15-26(32)14-24/h5-10,13-16,20,27,33,35H,11-12,17-19H2,1-4H3,(H,36,37)/t27-/m1/s1
InChIKeyHRVPGPBSMQGKMY-HHHXNRCGSA-N
XLogP4.35
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.71
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]-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]-4-methoxyphenyl]-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]-4-methoxyphenyl]-5-fluorobenzoic acid (CID 59162420) is 3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]-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]-4-methoxyphenyl]-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]-4-methoxyphenyl]-5-fluorobenzoic acid is COc1ccc(-c2cc(F)cc(C(=O)O)c2)cc1S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1.
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]-4-methoxyphenyl]-5-fluorobenzoic acid?
The InChIKey is HRVPGPBSMQGKMY-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H37FN2O6S/c1-31(2,17-20-11-21-7-5-6-8-22(21)12-20)33-18-27(35)19-34(3)41(38,39)29-16-23(9-10-28(29)40-4)24-13-25(30(36)37)15-26(32)14-24/h5-10,13-16,20,27,33,35H,11-12,17-19H2,1-4H3,(H,36,37)/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]-4-methoxyphenyl]-5-fluorobenzoic acid?
3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]-5-fluorobenzoic acid has a molecular weight of 584.71 g/mol, XLogP of 4.35, 12 rotatable bonds, 3 hydrogen bond donors, and 6 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]-4-methoxyphenyl]-5-fluorobenzoic acid is sourced from PubChem (CID 59162420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).