N-[2-(benzenesulfinyl)ethyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-methoxyaniline

C23H23NO4S — CID 11732325

IUPACN-[2-(benzenesulfinyl)ethyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-methoxyaniline
SMILESCOc1cccc(N(CCS(=O)c2ccccc2)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H23NO4S/c1-26-20-7-5-6-19(15-20)24(12-13-29(25)21-8-3-2-4-9-21)16-18-10-11-22-23(14-18)28-17-27-22/h2-11,14-15H,12-13,16-17H2,1H3
InChIKeyINMZGSMKLQFONZ-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.24
Rot. Bonds8

About N-[2-(benzenesulfinyl)ethyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-methoxyaniline

N-[2-(benzenesulfinyl)ethyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-methoxyaniline (PubChem CID 11732325) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[2-(benzenesulfinyl)ethyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-methoxyaniline.

Molecular Properties

Compound NameN-[2-(benzenesulfinyl)ethyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-methoxyaniline
PubChem CID11732325
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC NameN-[2-(benzenesulfinyl)ethyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-methoxyaniline
SMILESCOc1cccc(N(CCS(=O)c2ccccc2)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H23NO4S/c1-26-20-7-5-6-19(15-20)24(12-13-29(25)21-8-3-2-4-9-21)16-18-10-11-22-23(14-18)28-17-27-22/h2-11,14-15H,12-13,16-17H2,1H3
InChIKeyINMZGSMKLQFONZ-UHFFFAOYSA-N
XLogP4.24
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfinyl)ethyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-methoxyaniline?
The IUPAC name of N-[2-(benzenesulfinyl)ethyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-methoxyaniline (CID 11732325) is N-[2-(benzenesulfinyl)ethyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-methoxyaniline.
What is the SMILES notation for N-[2-(benzenesulfinyl)ethyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-methoxyaniline?
The canonical SMILES for N-[2-(benzenesulfinyl)ethyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-methoxyaniline is COc1cccc(N(CCS(=O)c2ccccc2)Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[2-(benzenesulfinyl)ethyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-methoxyaniline?
The InChIKey is INMZGSMKLQFONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-26-20-7-5-6-19(15-20)24(12-13-29(25)21-8-3-2-4-9-21)16-18-10-11-22-23(14-18)28-17-27-22/h2-11,14-15H,12-13,16-17H2,1H3.
What are the key properties of N-[2-(benzenesulfinyl)ethyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-methoxyaniline?
N-[2-(benzenesulfinyl)ethyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-methoxyaniline has a molecular weight of 409.51 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfinyl)ethyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-methoxyaniline is sourced from PubChem (CID 11732325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).