2-[[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl]sulfamoyl]acetic acid

C21H25NO6S — CID 70683844

IUPAC2-[[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl]sulfamoyl]acetic acid
SMILESCc1cc(NS(=O)(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(C(C)C)c1)CCC2
InChIInChI=1S/C21H25NO6S/c1-12(2)17-10-14(7-8-19(17)23)28-21-13(3)9-18(15-5-4-6-16(15)21)22-29(26,27)11-20(24)25/h7-10,12,22-23H,4-6,11H2,1-3H3,(H,24,25)
InChIKeyINVAEJCVXVGXIA-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.93
Rot. Bonds7

About 2-[[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl]sulfamoyl]acetic acid

2-[[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl]sulfamoyl]acetic acid (PubChem CID 70683844) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl]sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl]sulfamoyl]acetic acid
PubChem CID70683844
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name2-[[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl]sulfamoyl]acetic acid
SMILESCc1cc(NS(=O)(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(C(C)C)c1)CCC2
InChIInChI=1S/C21H25NO6S/c1-12(2)17-10-14(7-8-19(17)23)28-21-13(3)9-18(15-5-4-6-16(15)21)22-29(26,27)11-20(24)25/h7-10,12,22-23H,4-6,11H2,1-3H3,(H,24,25)
InChIKeyINVAEJCVXVGXIA-UHFFFAOYSA-N
XLogP3.93
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl]sulfamoyl]acetic acid with MolForge

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Related Compounds

4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(trifluoromethyl)phenol
CID 23031097
4-(7-Amino-5-methylindan-4-yloxy)-2-(4-fluorobenzyl)phenol
CID 23031242
N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methanesulfonamide
CID 12108592
N-[4-[[2-(hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl]pentane-1-sulfonamide
CID 18520071
4-(7-Amino-5-methylindan-4-yloxy)-2-(1-hydroxyethyl)-3-hydroxymethylphenol
CID 21110582
4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[2-(oxolan-3-yl)ethyl]phenol
CID 21110583
4-(7-Amino-5-methylindan-4-yloxy)-2-ethyl-3-methylphenol
CID 23031084
7-(4-methoxyphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-amine
CID 23031095
4-[(7-amino-5-iodo-2,3-dihydro-1H-inden-4-yl)oxy]-2-propan-2-ylphenol
CID 23031125
4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-propan-2-ylphenol
CID 23031154
4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[1-(oxolan-3-yl)ethyl]phenol
CID 23031180
4-(7-Amino-5-methylindan-4-yloxy)-2-(tetrahydropyran-4-yl methyl)phenol
CID 23031181

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl]sulfamoyl]acetic acid?
The IUPAC name of 2-[[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl]sulfamoyl]acetic acid (CID 70683844) is 2-[[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl]sulfamoyl]acetic acid.
What is the SMILES notation for 2-[[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl]sulfamoyl]acetic acid?
The canonical SMILES for 2-[[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl]sulfamoyl]acetic acid is Cc1cc(NS(=O)(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(C(C)C)c1)CCC2.
What is the InChIKey of 2-[[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl]sulfamoyl]acetic acid?
The InChIKey is INVAEJCVXVGXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-12(2)17-10-14(7-8-19(17)23)28-21-13(3)9-18(15-5-4-6-16(15)21)22-29(26,27)11-20(24)25/h7-10,12,22-23H,4-6,11H2,1-3H3,(H,24,25).
What are the key properties of 2-[[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl]sulfamoyl]acetic acid?
2-[[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl]sulfamoyl]acetic acid has a molecular weight of 419.50 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl]sulfamoyl]acetic acid is sourced from PubChem (CID 70683844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).