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

C32H39ClN2O5S — CID 67058981

IUPAC3-[3-[2-chloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
SMILESCN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1ccc(-c2cccc(CCC(=O)O)c2)c(Cl)c1
InChIInChI=1S/C32H39ClN2O5S/c1-32(2,19-23-16-24-8-4-5-9-25(24)17-23)34-20-27(36)21-35(3)41(39,40)28-12-13-29(30(33)18-28)26-10-6-7-22(15-26)11-14-31(37)38/h4-10,12-13,15,18,23,27,34,36H,11,14,16-17,19-21H2,1-3H3,(H,37,38)
InChIKeyONURMIHUXXGLLS-UHFFFAOYSA-N
MW599.19 g/mol
LogP5.18
Rot. Bonds13

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

3-[3-[2-chloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid (PubChem CID 67058981) has the molecular formula C32H39ClN2O5S and a molecular weight of 599.19 g/mol. Its IUPAC name is 3-[3-[2-chloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-chloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
PubChem CID67058981
Molecular FormulaC32H39ClN2O5S
Molecular Weight599.19 g/mol
Exact Mass598.23
IUPAC Name3-[3-[2-chloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
SMILESCN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1ccc(-c2cccc(CCC(=O)O)c2)c(Cl)c1
InChIInChI=1S/C32H39ClN2O5S/c1-32(2,19-23-16-24-8-4-5-9-25(24)17-23)34-20-27(36)21-35(3)41(39,40)28-12-13-29(30(33)18-28)26-10-6-7-22(15-26)11-14-31(37)38/h4-10,12-13,15,18,23,27,34,36H,11,14,16-17,19-21H2,1-3H3,(H,37,38)
InChIKeyONURMIHUXXGLLS-UHFFFAOYSA-N
XLogP5.18
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.19
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3-[2-chloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic 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-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
3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-methylphenyl]phenyl]propanoic acid
CID 59162513
3-[3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]phenyl]propanoic acid
CID 67059148
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
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-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
CID 59162117
3-[6-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid
CID 59162588
3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
CID 67058896
4-[3-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
CID 67059311
2-[3-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-pyridinyl]phenyl]acetic acid
CID 59162683
3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylthiophen-3-yl]phenyl]propanoic acid
CID 143905310
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-chloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-chloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid (CID 67058981) is 3-[3-[2-chloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-chloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-chloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid is CN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1ccc(-c2cccc(CCC(=O)O)c2)c(Cl)c1.
What is the InChIKey of 3-[3-[2-chloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?
The InChIKey is ONURMIHUXXGLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN2O5S/c1-32(2,19-23-16-24-8-4-5-9-25(24)17-23)34-20-27(36)21-35(3)41(39,40)28-12-13-29(30(33)18-28)26-10-6-7-22(15-26)11-14-31(37)38/h4-10,12-13,15,18,23,27,34,36H,11,14,16-17,19-21H2,1-3H3,(H,37,38).
What are the key properties of 3-[3-[2-chloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?
3-[3-[2-chloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid has a molecular weight of 599.19 g/mol, XLogP of 5.18, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-chloro-4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 67058981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).