sodium 4-[[5-[(5-methylfuran-2-yl)sulfinylmethylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoate

C22H20NNaO6S — CID 143326086

IUPACsodium 4-[[5-[(5-methylfuran-2-yl)sulfinylmethylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoate
SMILESCc1ccc(S(=O)CNc2cc3c(cc2OCc2ccc(C(=O)[O-])cc2)OCC3)o1.[Na+]
InChIInChI=1S/C22H21NO6S.Na/c1-14-2-7-21(29-14)30(26)13-23-18-10-17-8-9-27-19(17)11-20(18)28-12-15-3-5-16(6-4-15)22(24)25;/h2-7,10-11,23H,8-9,12-13H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyXWKHFZKRCBSDKF-UHFFFAOYSA-M
MW449.46 g/mol
LogP-0.35
Rot. Bonds8

About sodium 4-[[5-[(5-methylfuran-2-yl)sulfinylmethylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoate

sodium 4-[[5-[(5-methylfuran-2-yl)sulfinylmethylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoate (PubChem CID 143326086) has the molecular formula C22H20NNaO6S and a molecular weight of 449.46 g/mol. Its IUPAC name is sodium 4-[[5-[(5-methylfuran-2-yl)sulfinylmethylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namesodium 4-[[5-[(5-methylfuran-2-yl)sulfinylmethylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoate
PubChem CID143326086
Molecular FormulaC22H20NNaO6S
Molecular Weight449.46 g/mol
Exact Mass449.09
IUPAC Namesodium 4-[[5-[(5-methylfuran-2-yl)sulfinylmethylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoate
SMILESCc1ccc(S(=O)CNc2cc3c(cc2OCc2ccc(C(=O)[O-])cc2)OCC3)o1.[Na+]
InChIInChI=1S/C22H21NO6S.Na/c1-14-2-7-21(29-14)30(26)13-23-18-10-17-8-9-27-19(17)11-20(18)28-12-15-3-5-16(6-4-15)22(24)25;/h2-7,10-11,23H,8-9,12-13H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyXWKHFZKRCBSDKF-UHFFFAOYSA-M
XLogP-0.35
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze sodium 4-[[5-[(5-methylfuran-2-yl)sulfinylmethylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoate with MolForge

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Related Compounds

4-[[5-[[(2S)-3-hydroxy-2-methylpropyl]-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoic acid
CID 11983647
4-[(3,4-dimethylphenoxy)methyl]benzoate
CID 4053070
sodium 4-[[6-[2-fluoropropyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate
CID 58398389
4-[(4-propylphenoxy)methyl]benzoate
CID 2336592
1-(2,3-dihydro-1-benzofuran-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 43338452
4-[(2,4-dimethylphenoxy)methyl]benzoate
CID 7017094
4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 7101920
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-phenylmethoxyphenyl)methyl]acetamide
CID 55806591
ethyl 2,3-dihydrobenzo[f][1]benzofuran-6-carboxylate
CID 18769105
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-ethoxy-3-methylbenzamide
CID 86950625
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate
CID 162148051

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[5-[(5-methylfuran-2-yl)sulfinylmethylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoate?
The IUPAC name of sodium 4-[[5-[(5-methylfuran-2-yl)sulfinylmethylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoate (CID 143326086) is sodium 4-[[5-[(5-methylfuran-2-yl)sulfinylmethylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoate.
What is the SMILES notation for sodium 4-[[5-[(5-methylfuran-2-yl)sulfinylmethylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoate?
The canonical SMILES for sodium 4-[[5-[(5-methylfuran-2-yl)sulfinylmethylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoate is Cc1ccc(S(=O)CNc2cc3c(cc2OCc2ccc(C(=O)[O-])cc2)OCC3)o1.[Na+].
What is the InChIKey of sodium 4-[[5-[(5-methylfuran-2-yl)sulfinylmethylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoate?
The InChIKey is XWKHFZKRCBSDKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21NO6S.Na/c1-14-2-7-21(29-14)30(26)13-23-18-10-17-8-9-27-19(17)11-20(18)28-12-15-3-5-16(6-4-15)22(24)25;/h2-7,10-11,23H,8-9,12-13H2,1H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 4-[[5-[(5-methylfuran-2-yl)sulfinylmethylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoate?
sodium 4-[[5-[(5-methylfuran-2-yl)sulfinylmethylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoate has a molecular weight of 449.46 g/mol, XLogP of -0.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[5-[(5-methylfuran-2-yl)sulfinylmethylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoate is sourced from PubChem (CID 143326086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).