3-methoxy-4-[[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]sulfamoyl]benzoic acid

C21H19NO8S — CID 166272383

IUPAC3-methoxy-4-[[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]sulfamoyl]benzoic acid
SMILESCOC(=O)COc1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2OC)c2ccccc12
InChIInChI=1S/C21H19NO8S/c1-28-18-11-13(21(24)25)7-10-19(18)31(26,27)22-16-8-9-17(30-12-20(23)29-2)15-6-4-3-5-14(15)16/h3-11,22H,12H2,1-2H3,(H,24,25)
InChIKeyOCSRVVMDNODDLD-UHFFFAOYSA-N
MW445.45 g/mol
LogP2.90
Rot. Bonds8

About 3-methoxy-4-[[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]sulfamoyl]benzoic acid

3-methoxy-4-[[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]sulfamoyl]benzoic acid (PubChem CID 166272383) has the molecular formula C21H19NO8S and a molecular weight of 445.45 g/mol. Its IUPAC name is 3-methoxy-4-[[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]sulfamoyl]benzoic acid
PubChem CID166272383
Molecular FormulaC21H19NO8S
Molecular Weight445.45 g/mol
Exact Mass445.08
IUPAC Name3-methoxy-4-[[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]sulfamoyl]benzoic acid
SMILESCOC(=O)COc1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2OC)c2ccccc12
InChIInChI=1S/C21H19NO8S/c1-28-18-11-13(21(24)25)7-10-19(18)31(26,27)22-16-8-9-17(30-12-20(23)29-2)15-6-4-3-5-14(15)16/h3-11,22H,12H2,1-2H3,(H,24,25)
InChIKeyOCSRVVMDNODDLD-UHFFFAOYSA-N
XLogP2.90
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
4-methoxy-3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
CID 777278
3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid
CID 45330107
methyl 2-[4-[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]naphthalen-1-yl]oxyacetate
CID 172816463
3-[(3-chloro-2-methoxyphenyl)sulfamoyl]-4-methoxybenzoic acid
CID 56798967
3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid
CID 56507584
3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid
CID 102694677
4-(4-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 106840483
4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695239
methyl 2-[4-[[2-(methylamino)acetyl]amino]naphthalen-1-yl]oxyacetate
CID 119811908
4-methoxy-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid
CID 115571542
4-[(2,5-dimethoxyphenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 7720378

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-methoxy-4-[[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]sulfamoyl]benzoic acid (CID 166272383) is 3-methoxy-4-[[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]sulfamoyl]benzoic acid is COC(=O)COc1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2OC)c2ccccc12.
What is the InChIKey of 3-methoxy-4-[[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]sulfamoyl]benzoic acid?
The InChIKey is OCSRVVMDNODDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO8S/c1-28-18-11-13(21(24)25)7-10-19(18)31(26,27)22-16-8-9-17(30-12-20(23)29-2)15-6-4-3-5-14(15)16/h3-11,22H,12H2,1-2H3,(H,24,25).
What are the key properties of 3-methoxy-4-[[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]sulfamoyl]benzoic acid?
3-methoxy-4-[[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]sulfamoyl]benzoic acid has a molecular weight of 445.45 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 166272383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).