[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C18H17NO7S — CID 7594620

IUPAC[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCN(c1ccc(C(=O)COC(=O)c2ccc3c(c2)OCO3)cc1)S(C)(=O)=O
InChIInChI=1S/C18H17NO7S/c1-19(27(2,22)23)14-6-3-12(4-7-14)15(20)10-24-18(21)13-5-8-16-17(9-13)26-11-25-16/h3-9H,10-11H2,1-2H3
InChIKeyORWQMPPSSRJHAY-UHFFFAOYSA-N
MW391.40 g/mol
LogP1.85
Rot. Bonds6

About [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 7594620) has the molecular formula C18H17NO7S and a molecular weight of 391.40 g/mol. Its IUPAC name is [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID7594620
Molecular FormulaC18H17NO7S
Molecular Weight391.40 g/mol
Exact Mass391.07
IUPAC Name[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCN(c1ccc(C(=O)COC(=O)c2ccc3c(c2)OCO3)cc1)S(C)(=O)=O
InChIInChI=1S/C18H17NO7S/c1-19(27(2,22)23)14-6-3-12(4-7-14)15(20)10-24-18(21)13-5-8-16-17(9-13)26-11-25-16/h3-9H,10-11H2,1-2H3
InChIKeyORWQMPPSSRJHAY-UHFFFAOYSA-N
XLogP1.85
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7518517
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753651
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 8705320
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507555
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 31117091
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(2-methylpropoxy)benzoate
CID 9487803
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7627988
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837869
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9413749
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7522575

Frequently Asked Questions

What is the IUPAC name of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 7594620) is [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is CN(c1ccc(C(=O)COC(=O)c2ccc3c(c2)OCO3)cc1)S(C)(=O)=O.
What is the InChIKey of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is ORWQMPPSSRJHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7S/c1-19(27(2,22)23)14-6-3-12(4-7-14)15(20)10-24-18(21)13-5-8-16-17(9-13)26-11-25-16/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 391.40 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 7594620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).