4-[3-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid

C27H37ClN2O5S — CID 67059311

IUPAC4-[3-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
SMILESCN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(Cl)cc(CCCC(=O)O)c1
InChIInChI=1S/C27H37ClN2O5S/c1-27(2,16-20-11-21-8-4-5-9-22(21)12-20)29-17-24(31)18-30(3)36(34,35)25-14-19(13-23(28)15-25)7-6-10-26(32)33/h4-5,8-9,13-15,20,24,29,31H,6-7,10-12,16-18H2,1-3H3,(H,32,33)
InChIKeyJLCICJWWYBRIFB-UHFFFAOYSA-N
MW537.12 g/mol
LogP3.90
Rot. Bonds13

About 4-[3-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid

4-[3-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid (PubChem CID 67059311) has the molecular formula C27H37ClN2O5S and a molecular weight of 537.12 g/mol. Its IUPAC name is 4-[3-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
PubChem CID67059311
Molecular FormulaC27H37ClN2O5S
Molecular Weight537.12 g/mol
Exact Mass536.21
IUPAC Name4-[3-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
SMILESCN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(Cl)cc(CCCC(=O)O)c1
InChIInChI=1S/C27H37ClN2O5S/c1-27(2,16-20-11-21-8-4-5-9-22(21)12-20)29-17-24(31)18-30(3)36(34,35)25-14-19(13-23(28)15-25)7-6-10-26(32)33/h4-5,8-9,13-15,20,24,29,31H,6-7,10-12,16-18H2,1-3H3,(H,32,33)
InChIKeyJLCICJWWYBRIFB-UHFFFAOYSA-N
XLogP3.90
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.12
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid?
The IUPAC name of 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) is 4-[3-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[3-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid?
The canonical SMILES for 4-[3-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid is CN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(Cl)cc(CCCC(=O)O)c1.
What is the InChIKey of 4-[3-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid?
The InChIKey is JLCICJWWYBRIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN2O5S/c1-27(2,16-20-11-21-8-4-5-9-22(21)12-20)29-17-24(31)18-30(3)36(34,35)25-14-19(13-23(28)15-25)7-6-10-26(32)33/h4-5,8-9,13-15,20,24,29,31H,6-7,10-12,16-18H2,1-3H3,(H,32,33).
What are the key properties of 4-[3-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid?
4-[3-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid has a molecular weight of 537.12 g/mol, XLogP of 3.90, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid is sourced from PubChem (CID 67059311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).