sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid

C20H22N2NaO7S+ — CID 22992413

IUPACsodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid
SMILESCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1.[Na+]
InChIInChI=1S/C20H22N2O7S.Na/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);/q;+1
InChIKeyZAIFANJZUGNYCK-UHFFFAOYSA-N
MW457.46 g/mol
LogP-0.74
Rot. Bonds7

About sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid

sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid (PubChem CID 22992413) has the molecular formula C20H22N2NaO7S+ and a molecular weight of 457.46 g/mol. Its IUPAC name is sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Namesodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid
PubChem CID22992413
Molecular FormulaC20H22N2NaO7S+
Molecular Weight457.46 g/mol
Exact Mass457.10
IUPAC Namesodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid
SMILESCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1.[Na+]
InChIInChI=1S/C20H22N2O7S.Na/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);/q;+1
InChIKeyZAIFANJZUGNYCK-UHFFFAOYSA-N
XLogP-0.74
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 10225728
2-[[2-[[4-[2-(aziridin-2-yl)-2-cyclopropylpropanoyl]oxyphenyl]sulfonylamino]benzoyl]amino]acetic acid
CID 163517045
2-[[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]-hydroxymethyl]amino]acetic acid
CID 170404596
2-[[2-[(4-hydroxyphenyl)sulfonylamino]benzoyl]amino]acetate
CID 21149986
[4-[[2-[(E)-hydroxyiminomethyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 118010067
[4-[[2-(1-nitrosoethyl)phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 123690199
2-[(4-phenoxyphenyl)sulfonylamino]-N-prop-2-enylbenzamide
CID 92683033
N-(2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]benzamide
CID 31324731
2-[[4-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]benzoyl]amino]acetic acid
CID 68577142
2-(benzenesulfonamido)-N-(3-methoxypropyl)benzamide
CID 2967457
2-(benzenesulfonamido)-N-benzylbenzamide
CID 1320833
N-tert-butyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]benzamide
CID 17154391

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid?
The IUPAC name of sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid (CID 22992413) is sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid.
What is the SMILES notation for sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid?
The canonical SMILES for sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid is CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1.[Na+].
What is the InChIKey of sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid?
The InChIKey is ZAIFANJZUGNYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S.Na/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);/q;+1.
What are the key properties of sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid?
sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid has a molecular weight of 457.46 g/mol, XLogP of -0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid is sourced from PubChem (CID 22992413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).