5-(3-acetamido-4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxole-2-carboxylic acid

C18H17NO8S — CID 23312049

IUPAC5-(3-acetamido-4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxole-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)c2cc3c(cc2C)OC(C(=O)O)O3)cc1NC(C)=O
InChIInChI=1S/C18H17NO8S/c1-9-6-14-15(27-18(26-14)17(21)22)8-16(9)28(23,24)11-4-5-13(25-3)12(7-11)19-10(2)20/h4-8,18H,1-3H3,(H,19,20)(H,21,22)
InChIKeyWLTRXWDIJHAAHO-UHFFFAOYSA-N
MW407.40 g/mol
LogP1.98
Rot. Bonds5

About 5-(3-acetamido-4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxole-2-carboxylic acid

5-(3-acetamido-4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxole-2-carboxylic acid (PubChem CID 23312049) has the molecular formula C18H17NO8S and a molecular weight of 407.40 g/mol. Its IUPAC name is 5-(3-acetamido-4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxole-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-acetamido-4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxole-2-carboxylic acid
PubChem CID23312049
Molecular FormulaC18H17NO8S
Molecular Weight407.40 g/mol
Exact Mass407.07
IUPAC Name5-(3-acetamido-4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxole-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)c2cc3c(cc2C)OC(C(=O)O)O3)cc1NC(C)=O
InChIInChI=1S/C18H17NO8S/c1-9-6-14-15(27-18(26-14)17(21)22)8-16(9)28(23,24)11-4-5-13(25-3)12(7-11)19-10(2)20/h4-8,18H,1-3H3,(H,19,20)(H,21,22)
InChIKeyWLTRXWDIJHAAHO-UHFFFAOYSA-N
XLogP1.98
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-methoxy-5-[(2-methylpropan-2-yl)oxysulfamoyl]phenyl]acetamide
CID 82725075
[5-(4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxol-2-yl] hydrogen carbonate
CID 70444511
N-[4-(dimethylsulfamoyl)-2-methoxy-5-methylphenyl]acetamide
CID 162727666
N-[2-methoxy-5-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 7343262
[5-methyl-6-(4-methylphenyl)sulfonyl-1,3-benzodioxol-2-yl] hydrogen carbonate
CID 70444483
N-[5-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 24502312
N-[2-methoxy-5-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 24580787
N-[2-methoxy-5-[1-(2,4,5-trimethylphenyl)ethylsulfamoyl]phenyl]acetamide
CID 43906499
N-[4-(diethylsulfamoyl)-2-methoxy-5-methylphenyl]acetamide
CID 14895987
N-[2-methoxy-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 42066685
N-[5-[[(2S)-butan-2-yl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 8777670
N-[5-(diphenylsulfamoyl)-2,4-dimethoxyphenyl]acetamide
CID 71497194

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetamido-4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxole-2-carboxylic acid?
The IUPAC name of 5-(3-acetamido-4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxole-2-carboxylic acid (CID 23312049) is 5-(3-acetamido-4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxole-2-carboxylic acid.
What is the SMILES notation for 5-(3-acetamido-4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxole-2-carboxylic acid?
The canonical SMILES for 5-(3-acetamido-4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxole-2-carboxylic acid is COc1ccc(S(=O)(=O)c2cc3c(cc2C)OC(C(=O)O)O3)cc1NC(C)=O.
What is the InChIKey of 5-(3-acetamido-4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxole-2-carboxylic acid?
The InChIKey is WLTRXWDIJHAAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO8S/c1-9-6-14-15(27-18(26-14)17(21)22)8-16(9)28(23,24)11-4-5-13(25-3)12(7-11)19-10(2)20/h4-8,18H,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 5-(3-acetamido-4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxole-2-carboxylic acid?
5-(3-acetamido-4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxole-2-carboxylic acid has a molecular weight of 407.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetamido-4-methoxyphenyl)sulfonyl-6-methyl-1,3-benzodioxole-2-carboxylic acid is sourced from PubChem (CID 23312049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).