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

C30H36N2O5S — CID 67058896

IUPAC3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
SMILESCN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C30H36N2O5S/c1-30(2,18-21-15-23-7-4-5-8-24(23)16-21)31-19-27(33)20-32(3)38(36,37)28-13-11-22(12-14-28)25-9-6-10-26(17-25)29(34)35/h4-14,17,21,27,31,33H,15-16,18-20H2,1-3H3,(H,34,35)
InChIKeyFBRCIVFQANZDPM-UHFFFAOYSA-N
MW536.69 g/mol
LogP4.21
Rot. Bonds11

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

3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid (PubChem CID 67058896) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is 3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
PubChem CID67058896
Molecular FormulaC30H36N2O5S
Molecular Weight536.69 g/mol
Exact Mass536.23
IUPAC Name3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
SMILESCN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C30H36N2O5S/c1-30(2,18-21-15-23-7-4-5-8-24(23)16-21)31-19-27(33)20-32(3)38(36,37)28-13-11-22(12-14-28)25-9-6-10-26(17-25)29(34)35/h4-14,17,21,27,31,33H,15-16,18-20H2,1-3H3,(H,34,35)
InChIKeyFBRCIVFQANZDPM-UHFFFAOYSA-N
XLogP4.21
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.69
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-[3,5-dichloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
CID 67059242
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-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-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]thiophene-2-carboxylic acid
CID 59162616
4-bromo-N-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-N-methylbenzenesulfonamide
CID 67059029
CID 89119201
CID 89119201
3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-ethylbenzoic acid
CID 67058877
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
(E)-3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]prop-2-enoic acid
CID 67059319
2-[2-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-5-fluorophenyl]acetic acid
CID 67059019

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid (CID 67058896) is 3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid is CN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1ccc(-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
The InChIKey is FBRCIVFQANZDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O5S/c1-30(2,18-21-15-23-7-4-5-8-24(23)16-21)31-19-27(33)20-32(3)38(36,37)28-13-11-22(12-14-28)25-9-6-10-26(17-25)29(34)35/h4-14,17,21,27,31,33H,15-16,18-20H2,1-3H3,(H,34,35).
What are the key properties of 3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid has a molecular weight of 536.69 g/mol, XLogP of 4.21, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid is sourced from PubChem (CID 67058896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).