methyl 7-methoxy-6-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxylate

C18H19NO7S — CID 166632694

IUPACmethyl 7-methoxy-6-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(c(OC)c1-c1ccc(N(C)S(C)(=O)=O)cc1)OCO2
InChIInChI=1S/C18H19NO7S/c1-19(27(4,21)22)12-7-5-11(6-8-12)15-13(18(20)24-3)9-14-16(17(15)23-2)26-10-25-14/h5-9H,10H2,1-4H3
InChIKeyRCURFYNDPOXVKH-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.27
Rot. Bonds5

About methyl 7-methoxy-6-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxylate

methyl 7-methoxy-6-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxylate (PubChem CID 166632694) has the molecular formula C18H19NO7S and a molecular weight of 393.42 g/mol. Its IUPAC name is methyl 7-methoxy-6-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-methoxy-6-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxylate
PubChem CID166632694
Molecular FormulaC18H19NO7S
Molecular Weight393.42 g/mol
Exact Mass393.09
IUPAC Namemethyl 7-methoxy-6-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(c(OC)c1-c1ccc(N(C)S(C)(=O)=O)cc1)OCO2
InChIInChI=1S/C18H19NO7S/c1-19(27(4,21)22)12-7-5-11(6-8-12)15-13(18(20)24-3)9-14-16(17(15)23-2)26-10-25-14/h5-9H,10H2,1-4H3
InChIKeyRCURFYNDPOXVKH-UHFFFAOYSA-N
XLogP2.27
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 7-methoxy-6-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-methoxy-6-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxylate (CID 166632694) is methyl 7-methoxy-6-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-methoxy-6-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-methoxy-6-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc2c(c(OC)c1-c1ccc(N(C)S(C)(=O)=O)cc1)OCO2.
What is the InChIKey of methyl 7-methoxy-6-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxylate?
The InChIKey is RCURFYNDPOXVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO7S/c1-19(27(4,21)22)12-7-5-11(6-8-12)15-13(18(20)24-3)9-14-16(17(15)23-2)26-10-25-14/h5-9H,10H2,1-4H3.
What are the key properties of methyl 7-methoxy-6-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxylate?
methyl 7-methoxy-6-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methoxy-6-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 166632694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).