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

C23H25F3N2O5S — CID 14883948

IUPACmethyl 4-[[2-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)Cc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C23H25F3N2O5S/c1-33-22(30)3-2-10-27-21(29)12-15-4-5-16-13-19(14-17(16)11-15)28-34(31,32)20-8-6-18(7-9-20)23(24,25)26/h4-9,11,19,28H,2-3,10,12-14H2,1H3,(H,27,29)
InChIKeyDLQLNTHPYJGMLC-UHFFFAOYSA-N
MW498.52 g/mol
LogP2.76
Rot. Bonds9

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

methyl 4-[[2-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]butanoate (PubChem CID 14883948) has the molecular formula C23H25F3N2O5S and a molecular weight of 498.52 g/mol. Its IUPAC name is methyl 4-[[2-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]butanoate
PubChem CID14883948
Molecular FormulaC23H25F3N2O5S
Molecular Weight498.52 g/mol
Exact Mass498.14
IUPAC Namemethyl 4-[[2-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)Cc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C23H25F3N2O5S/c1-33-22(30)3-2-10-27-21(29)12-15-4-5-16-13-19(14-17(16)11-15)28-34(31,32)20-8-6-18(7-9-20)23(24,25)26/h4-9,11,19,28H,2-3,10,12-14H2,1H3,(H,27,29)
InChIKeyDLQLNTHPYJGMLC-UHFFFAOYSA-N
XLogP2.76
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]butanoate with MolForge

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Related Compounds

3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid
CID 14883964
sodium 4-[[2-[6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetyl]amino]butanoate
CID 67937538
2-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid
CID 14071542
N-[2-[[4-(cyclopropylsulfamoyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 34508335
ethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate
CID 134008850
methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
CID 58291888
sodium 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetyl]amino]butanoate
CID 23712405
3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid
CID 15078407
3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 24544389
N-[3-(methylamino)propyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 62115395
methyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate
CID 61274710
N-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59943905

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]butanoate (CID 14883948) is methyl 4-[[2-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)Cc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of methyl 4-[[2-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]butanoate?
The InChIKey is DLQLNTHPYJGMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O5S/c1-33-22(30)3-2-10-27-21(29)12-15-4-5-16-13-19(14-17(16)11-15)28-34(31,32)20-8-6-18(7-9-20)23(24,25)26/h4-9,11,19,28H,2-3,10,12-14H2,1H3,(H,27,29).
What are the key properties of methyl 4-[[2-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]butanoate?
methyl 4-[[2-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]butanoate has a molecular weight of 498.52 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]butanoate is sourced from PubChem (CID 14883948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).