N-[2-(1,3-dioxolan-2-yl)ethyl]-2-methyl-3-(methylsulfonylmethyl)aniline

C14H21NO4S — CID 86819846

IUPACN-[2-(1,3-dioxolan-2-yl)ethyl]-2-methyl-3-(methylsulfonylmethyl)aniline
SMILESCc1c(CS(C)(=O)=O)cccc1NCCC1OCCO1
InChIInChI=1S/C14H21NO4S/c1-11-12(10-20(2,16)17)4-3-5-13(11)15-7-6-14-18-8-9-19-14/h3-5,14-15H,6-10H2,1-2H3
InChIKeyKBMSIKRIHIUNER-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.71
Rot. Bonds6

About N-[2-(1,3-dioxolan-2-yl)ethyl]-2-methyl-3-(methylsulfonylmethyl)aniline

N-[2-(1,3-dioxolan-2-yl)ethyl]-2-methyl-3-(methylsulfonylmethyl)aniline (PubChem CID 86819846) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is N-[2-(1,3-dioxolan-2-yl)ethyl]-2-methyl-3-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound NameN-[2-(1,3-dioxolan-2-yl)ethyl]-2-methyl-3-(methylsulfonylmethyl)aniline
PubChem CID86819846
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC NameN-[2-(1,3-dioxolan-2-yl)ethyl]-2-methyl-3-(methylsulfonylmethyl)aniline
SMILESCc1c(CS(C)(=O)=O)cccc1NCCC1OCCO1
InChIInChI=1S/C14H21NO4S/c1-11-12(10-20(2,16)17)4-3-5-13(11)15-7-6-14-18-8-9-19-14/h3-5,14-15H,6-10H2,1-2H3
InChIKeyKBMSIKRIHIUNER-UHFFFAOYSA-N
XLogP1.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dioxolan-2-yl)ethyl]-2-methyl-3-(methylsulfonylmethyl)aniline?
The IUPAC name of N-[2-(1,3-dioxolan-2-yl)ethyl]-2-methyl-3-(methylsulfonylmethyl)aniline (CID 86819846) is N-[2-(1,3-dioxolan-2-yl)ethyl]-2-methyl-3-(methylsulfonylmethyl)aniline.
What is the SMILES notation for N-[2-(1,3-dioxolan-2-yl)ethyl]-2-methyl-3-(methylsulfonylmethyl)aniline?
The canonical SMILES for N-[2-(1,3-dioxolan-2-yl)ethyl]-2-methyl-3-(methylsulfonylmethyl)aniline is Cc1c(CS(C)(=O)=O)cccc1NCCC1OCCO1.
What is the InChIKey of N-[2-(1,3-dioxolan-2-yl)ethyl]-2-methyl-3-(methylsulfonylmethyl)aniline?
The InChIKey is KBMSIKRIHIUNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-11-12(10-20(2,16)17)4-3-5-13(11)15-7-6-14-18-8-9-19-14/h3-5,14-15H,6-10H2,1-2H3.
What are the key properties of N-[2-(1,3-dioxolan-2-yl)ethyl]-2-methyl-3-(methylsulfonylmethyl)aniline?
N-[2-(1,3-dioxolan-2-yl)ethyl]-2-methyl-3-(methylsulfonylmethyl)aniline has a molecular weight of 299.39 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dioxolan-2-yl)ethyl]-2-methyl-3-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 86819846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).