3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid

C20H21ClN2O6S — CID 15078407

IUPAC3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)COc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C20H21ClN2O6S/c21-15-2-5-18(6-3-15)30(27,28)23-16-9-13-1-4-17(11-14(13)10-16)29-12-19(24)22-8-7-20(25)26/h1-6,11,16,23H,7-10,12H2,(H,22,24)(H,25,26)
InChIKeyCJYIAFYEVJZVBD-UHFFFAOYSA-N
MW452.92 g/mol
LogP1.76
Rot. Bonds9

About 3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid

3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid (PubChem CID 15078407) has the molecular formula C20H21ClN2O6S and a molecular weight of 452.92 g/mol. Its IUPAC name is 3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid
PubChem CID15078407
Molecular FormulaC20H21ClN2O6S
Molecular Weight452.92 g/mol
Exact Mass452.08
IUPAC Name3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)COc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C20H21ClN2O6S/c21-15-2-5-18(6-3-15)30(27,28)23-16-9-13-1-4-17(11-14(13)10-16)29-12-19(24)22-8-7-20(25)26/h1-6,11,16,23H,7-10,12H2,(H,22,24)(H,25,26)
InChIKeyCJYIAFYEVJZVBD-UHFFFAOYSA-N
XLogP1.76
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid with MolForge

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Related Compounds

sodium 3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoate
CID 23685652
3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid
CID 14883964
4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid
CID 3087365
sodium 2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetate
CID 23685647
sodium;2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetic acid;hydride
CID 173388664
sodium 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetyl]amino]butanoate
CID 23712405
N-(4-chlorophenyl)-2-[4-(cyclohexylsulfamoyl)phenoxy]acetamide
CID 45374352
2-(4-chloro-3,5-dimethylphenoxy)-N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]acetamide
CID 108759391
N-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(3,4-dimethylphenoxy)acetamide
CID 108572656
N-(5-chloro-2-methylphenyl)-2-[4-(cyclopentylsulfamoyl)phenoxy]acetamide
CID 45374125
sodium 4-[[2-[6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetyl]amino]butanoate
CID 67937538
N-butyl-2-[4-(cyclohexylsulfamoyl)phenoxy]acetamide
CID 45374355

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid (CID 15078407) is 3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid is O=C(O)CCNC(=O)COc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of 3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid?
The InChIKey is CJYIAFYEVJZVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6S/c21-15-2-5-18(6-3-15)30(27,28)23-16-9-13-1-4-17(11-14(13)10-16)29-12-19(24)22-8-7-20(25)26/h1-6,11,16,23H,7-10,12H2,(H,22,24)(H,25,26).
What are the key properties of 3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid?
3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid has a molecular weight of 452.92 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 15078407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).