sodium 4-[[2-[6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetyl]amino]butanoate

C22H24ClN2NaO5S — CID 67937538

IUPACsodium 4-[[2-[6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetyl]amino]butanoate
SMILESO=C([O-])CCCNC(=O)Cc1ccc2c(c1)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIInChI=1S/C22H25ClN2O5S.Na/c23-18-6-9-20(10-7-18)31(29,30)25-19-8-5-16-12-15(3-4-17(16)14-19)13-21(26)24-11-1-2-22(27)28;/h3-4,6-7,9-10,12,19,25H,1-2,5,8,11,13-14H2,(H,24,26)(H,27,28);/q;+1/p-1
InChIKeyCGUDUWKSTBMMKP-UHFFFAOYSA-M
MW486.95 g/mol
LogP-1.63
Rot. Bonds9

About sodium 4-[[2-[6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetyl]amino]butanoate

sodium 4-[[2-[6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetyl]amino]butanoate (PubChem CID 67937538) has the molecular formula C22H24ClN2NaO5S and a molecular weight of 486.95 g/mol. Its IUPAC name is sodium 4-[[2-[6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namesodium 4-[[2-[6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetyl]amino]butanoate
PubChem CID67937538
Molecular FormulaC22H24ClN2NaO5S
Molecular Weight486.95 g/mol
Exact Mass486.10
IUPAC Namesodium 4-[[2-[6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetyl]amino]butanoate
SMILESO=C([O-])CCCNC(=O)Cc1ccc2c(c1)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIInChI=1S/C22H25ClN2O5S.Na/c23-18-6-9-20(10-7-18)31(29,30)25-19-8-5-16-12-15(3-4-17(16)14-19)13-21(26)24-11-1-2-22(27)28;/h3-4,6-7,9-10,12,19,25H,1-2,5,8,11,13-14H2,(H,24,26)(H,27,28);/q;+1/p-1
InChIKeyCGUDUWKSTBMMKP-UHFFFAOYSA-M
XLogP-1.63
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.95
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[[2-[6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetyl]amino]butanoate?
The IUPAC name of sodium 4-[[2-[6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetyl]amino]butanoate (CID 67937538) is sodium 4-[[2-[6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetyl]amino]butanoate.
What is the SMILES notation for sodium 4-[[2-[6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetyl]amino]butanoate?
The canonical SMILES for sodium 4-[[2-[6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetyl]amino]butanoate is O=C([O-])CCCNC(=O)Cc1ccc2c(c1)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+].
What is the InChIKey of sodium 4-[[2-[6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetyl]amino]butanoate?
The InChIKey is CGUDUWKSTBMMKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25ClN2O5S.Na/c23-18-6-9-20(10-7-18)31(29,30)25-19-8-5-16-12-15(3-4-17(16)14-19)13-21(26)24-11-1-2-22(27)28;/h3-4,6-7,9-10,12,19,25H,1-2,5,8,11,13-14H2,(H,24,26)(H,27,28);/q;+1/p-1.
What are the key properties of sodium 4-[[2-[6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetyl]amino]butanoate?
sodium 4-[[2-[6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetyl]amino]butanoate has a molecular weight of 486.95 g/mol, XLogP of -1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[2-[6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetyl]amino]butanoate is sourced from PubChem (CID 67937538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).