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

C21H23ClN2O6S — CID 15078409

IUPAC4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)COc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C21H23ClN2O6S/c22-16-4-7-19(8-5-16)31(28,29)24-17-10-14-3-6-18(12-15(14)11-17)30-13-20(25)23-9-1-2-21(26)27/h3-8,12,17,24H,1-2,9-11,13H2,(H,23,25)(H,26,27)
InChIKeyYQNJXQLRAZSVQR-UHFFFAOYSA-N
MW466.94 g/mol
LogP2.15
Rot. Bonds10

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

4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoic acid (PubChem CID 15078409) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoic acid
PubChem CID15078409
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)COc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C21H23ClN2O6S/c22-16-4-7-19(8-5-16)31(28,29)24-17-10-14-3-6-18(12-15(14)11-17)30-13-20(25)23-9-1-2-21(26)27/h3-8,12,17,24H,1-2,9-11,13H2,(H,23,25)(H,26,27)
InChIKeyYQNJXQLRAZSVQR-UHFFFAOYSA-N
XLogP2.15
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

3-[[2-[(2,4-dichlorophenyl)sulfonyl-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]amino]acetyl]amino]propanoic acid
CID 44569940
3-[[2-[4-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]-2,6-difluorophenoxy]acetyl]amino]propanoic acid
CID 14620917
6-[[2-[4-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]hexanoic acid
CID 15714021
2-[[2-[4-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid
CID 15714022
2-[[2-[3-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]phenoxy]acetyl]amino]acetic acid
CID 9932264
{2-[(4-Chlorophenyl)sulfonylamino]indan-5-yl}oxyacetic acid
CID 15078392
methyl 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoate
CID 15078405
3-{[2-[(4-Chlorophenyl)sulfonylamino]indan-5-yl]oxyacetylamino}propionic acid
CID 15078407
3-[[2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid
CID 15078411
6-[[2-[4-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]hexanoic acid
CID 67864995
{4-[2-(4-Chlorophenyl)sulfonylaminoethyl]-2-fluorophenoxyacetylamino}acetic acid
CID 67865050
2-[[2-[4-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]propanoic acid
CID 67865052

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoic acid (CID 15078409) is 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)COc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoic acid?
The InChIKey is YQNJXQLRAZSVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c22-16-4-7-19(8-5-16)31(28,29)24-17-10-14-3-6-18(12-15(14)11-17)30-13-20(25)23-9-1-2-21(26)27/h3-8,12,17,24H,1-2,9-11,13H2,(H,23,25)(H,26,27).
What are the key properties of 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoic acid?
4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoic acid has a molecular weight of 466.94 g/mol, XLogP of 2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoic acid is sourced from PubChem (CID 15078409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).