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

C22H25ClN2O6S — CID 15078405

IUPACmethyl 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)COc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C22H25ClN2O6S/c1-30-22(27)3-2-10-24-21(26)14-31-19-7-4-15-11-18(12-16(15)13-19)25-32(28,29)20-8-5-17(23)6-9-20/h4-9,13,18,25H,2-3,10-12,14H2,1H3,(H,24,26)
InChIKeyZYSOMPUGSHWLQZ-UHFFFAOYSA-N
MW480.97 g/mol
LogP2.23
Rot. Bonds10

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

methyl 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoate (PubChem CID 15078405) has the molecular formula C22H25ClN2O6S and a molecular weight of 480.97 g/mol. Its IUPAC name is methyl 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoate
PubChem CID15078405
Molecular FormulaC22H25ClN2O6S
Molecular Weight480.97 g/mol
Exact Mass480.11
IUPAC Namemethyl 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)COc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C22H25ClN2O6S/c1-30-22(27)3-2-10-24-21(26)14-31-19-7-4-15-11-18(12-16(15)13-19)25-32(28,29)20-8-5-17(23)6-9-20/h4-9,13,18,25H,2-3,10-12,14H2,1H3,(H,24,26)
InChIKeyZYSOMPUGSHWLQZ-UHFFFAOYSA-N
XLogP2.23
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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
3-{[2-[(4-Chlorophenyl)sulfonylamino]indan-5-yl]oxyacetylamino}propionic acid
CID 15078407
4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoic acid
CID 15078409
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
2-[[2-[4-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]phenoxy]-2-fluoroacetyl]amino]propanoic acid
CID 67865052
Methyl {4-[2-(4-chlorophenyl)sulfonylaminoethyl]-2-fluorophenoxyacetylamino}acetate
CID 86744150
(2S)-2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid
CID 139626835
3-[[2-[4-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]phenoxy]acetyl]amino]propanoic acid
CID 44209319
4-[[2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoic acid
CID 44209760

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoate (CID 15078405) is methyl 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoate is COC(=O)CCCNC(=O)COc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of methyl 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoate?
The InChIKey is ZYSOMPUGSHWLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O6S/c1-30-22(27)3-2-10-24-21(26)14-31-19-7-4-15-11-18(12-16(15)13-19)25-32(28,29)20-8-5-17(23)6-9-20/h4-9,13,18,25H,2-3,10-12,14H2,1H3,(H,24,26).
What are the key properties of methyl 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoate?
methyl 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoate has a molecular weight of 480.97 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]butanoate is sourced from PubChem (CID 15078405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).