N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfonylaniline

C15H15NO4S — CID 43583451

IUPACN-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(NCc2cccc3c2OCO3)cc1
InChIInChI=1S/C15H15NO4S/c1-21(17,18)13-7-5-12(6-8-13)16-9-11-3-2-4-14-15(11)20-10-19-14/h2-8,16H,9-10H2,1H3
InChIKeyQUDNHFZRPVRAIS-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.43
Rot. Bonds4

About N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfonylaniline

N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfonylaniline (PubChem CID 43583451) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfonylaniline
PubChem CID43583451
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(NCc2cccc3c2OCO3)cc1
InChIInChI=1S/C15H15NO4S/c1-21(17,18)13-7-5-12(6-8-13)16-9-11-3-2-4-14-15(11)20-10-19-14/h2-8,16H,9-10H2,1H3
InChIKeyQUDNHFZRPVRAIS-UHFFFAOYSA-N
XLogP2.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfonylaniline?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfonylaniline (CID 43583451) is N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfonylaniline.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfonylaniline?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfonylaniline is CS(=O)(=O)c1ccc(NCc2cccc3c2OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfonylaniline?
The InChIKey is QUDNHFZRPVRAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-21(17,18)13-7-5-12(6-8-13)16-9-11-3-2-4-14-15(11)20-10-19-14/h2-8,16H,9-10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfonylaniline?
N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfonylaniline has a molecular weight of 305.36 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfonylaniline is sourced from PubChem (CID 43583451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).