N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxy-5-(methylsulfonylmethyl)aniline

C17H17F2NO5S — CID 131963724

IUPACN-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxy-5-(methylsulfonylmethyl)aniline
SMILESCOc1ccc(CS(C)(=O)=O)cc1NCc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C17H17F2NO5S/c1-23-14-7-6-11(10-26(2,21)22)8-13(14)20-9-12-4-3-5-15-16(12)25-17(18,19)24-15/h3-8,20H,9-10H2,1-2H3
InChIKeyJKFJPJUWJAIAMC-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.17
Rot. Bonds6

About N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxy-5-(methylsulfonylmethyl)aniline

N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxy-5-(methylsulfonylmethyl)aniline (PubChem CID 131963724) has the molecular formula C17H17F2NO5S and a molecular weight of 385.39 g/mol. Its IUPAC name is N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxy-5-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound NameN-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxy-5-(methylsulfonylmethyl)aniline
PubChem CID131963724
Molecular FormulaC17H17F2NO5S
Molecular Weight385.39 g/mol
Exact Mass385.08
IUPAC NameN-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxy-5-(methylsulfonylmethyl)aniline
SMILESCOc1ccc(CS(C)(=O)=O)cc1NCc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C17H17F2NO5S/c1-23-14-7-6-11(10-26(2,21)22)8-13(14)20-9-12-4-3-5-15-16(12)25-17(18,19)24-15/h3-8,20H,9-10H2,1-2H3
InChIKeyJKFJPJUWJAIAMC-UHFFFAOYSA-N
XLogP3.17
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxy-5-(methylsulfonylmethyl)aniline?
The IUPAC name of N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxy-5-(methylsulfonylmethyl)aniline (CID 131963724) is N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxy-5-(methylsulfonylmethyl)aniline.
What is the SMILES notation for N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxy-5-(methylsulfonylmethyl)aniline?
The canonical SMILES for N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxy-5-(methylsulfonylmethyl)aniline is COc1ccc(CS(C)(=O)=O)cc1NCc1cccc2c1OC(F)(F)O2.
What is the InChIKey of N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxy-5-(methylsulfonylmethyl)aniline?
The InChIKey is JKFJPJUWJAIAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO5S/c1-23-14-7-6-11(10-26(2,21)22)8-13(14)20-9-12-4-3-5-15-16(12)25-17(18,19)24-15/h3-8,20H,9-10H2,1-2H3.
What are the key properties of N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxy-5-(methylsulfonylmethyl)aniline?
N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxy-5-(methylsulfonylmethyl)aniline has a molecular weight of 385.39 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methoxy-5-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 131963724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).