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

C21H23ClN3NaO5S — CID 23712405

IUPACsodium 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetyl]amino]butanoate
SMILESO=C([O-])CCCNC(=O)CNc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIInChI=1S/C21H24ClN3O5S.Na/c22-16-4-7-19(8-5-16)31(29,30)25-18-10-14-3-6-17(11-15(14)12-18)24-13-20(26)23-9-1-2-21(27)28;/h3-8,11,18,24-25H,1-2,9-10,12-13H2,(H,23,26)(H,27,28);/q;+1/p-1
InChIKeyMCQDQPDJJHCSCF-UHFFFAOYSA-M
MW487.94 g/mol
LogP-2.15
Rot. Bonds10

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

sodium 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetyl]amino]butanoate (PubChem CID 23712405) has the molecular formula C21H23ClN3NaO5S and a molecular weight of 487.94 g/mol. Its IUPAC name is sodium 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetyl]amino]butanoate.

Molecular Properties

Compound Namesodium 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetyl]amino]butanoate
PubChem CID23712405
Molecular FormulaC21H23ClN3NaO5S
Molecular Weight487.94 g/mol
Exact Mass487.09
IUPAC Namesodium 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetyl]amino]butanoate
SMILESO=C([O-])CCCNC(=O)CNc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIInChI=1S/C21H24ClN3O5S.Na/c22-16-4-7-19(8-5-16)31(29,30)25-18-10-14-3-6-17(11-15(14)12-18)24-13-20(26)23-9-1-2-21(27)28;/h3-8,11,18,24-25H,1-2,9-10,12-13H2,(H,23,26)(H,27,28);/q;+1/p-1
InChIKeyMCQDQPDJJHCSCF-UHFFFAOYSA-M
XLogP-2.15
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 5-2.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

sodium;2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetic acid;hydride
CID 173388664
sodium 4-[[2-[6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetyl]amino]butanoate
CID 67937538
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
3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid
CID 15078407
3-[acetyl-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]propanoate
CID 19776949
4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid
CID 3087365
methyl 4-[[2-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]butanoate
CID 14883948
sodium 2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetate
CID 23685647
4-chloro-N-[5-(pyridine-3-carbonyl)-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide
CID 10364382
N-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59943885
[6-[(4-chlorophenyl)sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
CID 129111795

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetyl]amino]butanoate?
The IUPAC name of sodium 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetyl]amino]butanoate (CID 23712405) is sodium 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetyl]amino]butanoate.
What is the SMILES notation for sodium 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetyl]amino]butanoate?
The canonical SMILES for sodium 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetyl]amino]butanoate is O=C([O-])CCCNC(=O)CNc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+].
What is the InChIKey of sodium 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetyl]amino]butanoate?
The InChIKey is MCQDQPDJJHCSCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24ClN3O5S.Na/c22-16-4-7-19(8-5-16)31(29,30)25-18-10-14-3-6-17(11-15(14)12-18)24-13-20(26)23-9-1-2-21(27)28;/h3-8,11,18,24-25H,1-2,9-10,12-13H2,(H,23,26)(H,27,28);/q;+1/p-1.
What are the key properties of sodium 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetyl]amino]butanoate?
sodium 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetyl]amino]butanoate has a molecular weight of 487.94 g/mol, XLogP of -2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetyl]amino]butanoate is sourced from PubChem (CID 23712405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).