sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate

C20H29N2NaO11S — CID 23663985

IUPACsodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate
SMILESCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)[O-])cc1.O.O.O.O.[Na+]
InChIInChI=1S/C20H22N2O7S.Na.4H2O/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24;;;;;/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24);;4*1H2/q;+1;;;;/p-1
InChIKeyPLHREJBSQUSUCW-UHFFFAOYSA-M
MW528.51 g/mol
LogP-5.38
Rot. Bonds7

About sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate

sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate (PubChem CID 23663985) has the molecular formula C20H29N2NaO11S and a molecular weight of 528.51 g/mol. Its IUPAC name is sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate.

Molecular Properties

Compound Namesodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate
PubChem CID23663985
Molecular FormulaC20H29N2NaO11S
Molecular Weight528.51 g/mol
Exact Mass528.14
IUPAC Namesodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate
SMILESCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)[O-])cc1.O.O.O.O.[Na+]
InChIInChI=1S/C20H22N2O7S.Na.4H2O/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24;;;;;/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24);;4*1H2/q;+1;;;;/p-1
InChIKeyPLHREJBSQUSUCW-UHFFFAOYSA-M
XLogP-5.38
TPSA267.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 5-5.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate?
The IUPAC name of sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate (CID 23663985) is sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate.
What is the SMILES notation for sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate?
The canonical SMILES for sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate is CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)[O-])cc1.O.O.O.O.[Na+].
What is the InChIKey of sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate?
The InChIKey is PLHREJBSQUSUCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N2O7S.Na.4H2O/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24;;;;;/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24);;4*1H2/q;+1;;;;/p-1.
What are the key properties of sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate?
sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate has a molecular weight of 528.51 g/mol, XLogP of -5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate is sourced from PubChem (CID 23663985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).