N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide

C25H26N2O8S — CID 67282430

IUPACN-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(OC)c(COc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2N(C)S(C)(=O)=O)c1
InChIInChI=1S/C25H26N2O8S/c1-27(36(4,29)30)20-8-6-18(26-25(28)16-5-9-22-24(12-16)35-15-34-22)13-23(20)33-14-17-11-19(31-2)7-10-21(17)32-3/h5-13H,14-15H2,1-4H3,(H,26,28)
InChIKeyRHLQQFWNDSNUOJ-UHFFFAOYSA-N
MW514.56 g/mol
LogP3.66
Rot. Bonds9

About N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 67282430) has the molecular formula C25H26N2O8S and a molecular weight of 514.56 g/mol. Its IUPAC name is N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID67282430
Molecular FormulaC25H26N2O8S
Molecular Weight514.56 g/mol
Exact Mass514.14
IUPAC NameN-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(OC)c(COc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2N(C)S(C)(=O)=O)c1
InChIInChI=1S/C25H26N2O8S/c1-27(36(4,29)30)20-8-6-18(26-25(28)16-5-9-22-24(12-16)35-15-34-22)13-23(20)33-14-17-11-19(31-2)7-10-21(17)32-3/h5-13H,14-15H2,1-4H3,(H,26,28)
InChIKeyRHLQQFWNDSNUOJ-UHFFFAOYSA-N
XLogP3.66
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide (CID 67282430) is N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(OC)c(COc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2N(C)S(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is RHLQQFWNDSNUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O8S/c1-27(36(4,29)30)20-8-6-18(26-25(28)16-5-9-22-24(12-16)35-15-34-22)13-23(20)33-14-17-11-19(31-2)7-10-21(17)32-3/h5-13H,14-15H2,1-4H3,(H,26,28).
What are the key properties of N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 514.56 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 67282430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).