N-(1-ethoxypropan-2-yl)-4-methyl-3-methylsulfonylaniline

C13H21NO3S — CID 86787767

IUPACN-(1-ethoxypropan-2-yl)-4-methyl-3-methylsulfonylaniline
SMILESCCOCC(C)Nc1ccc(C)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H21NO3S/c1-5-17-9-11(3)14-12-7-6-10(2)13(8-12)18(4,15)16/h6-8,11,14H,5,9H2,1-4H3
InChIKeyXNFVLJRONSATLP-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.24
Rot. Bonds6

About N-(1-ethoxypropan-2-yl)-4-methyl-3-methylsulfonylaniline

N-(1-ethoxypropan-2-yl)-4-methyl-3-methylsulfonylaniline (PubChem CID 86787767) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-(1-ethoxypropan-2-yl)-4-methyl-3-methylsulfonylaniline.

Molecular Properties

Compound NameN-(1-ethoxypropan-2-yl)-4-methyl-3-methylsulfonylaniline
PubChem CID86787767
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-(1-ethoxypropan-2-yl)-4-methyl-3-methylsulfonylaniline
SMILESCCOCC(C)Nc1ccc(C)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H21NO3S/c1-5-17-9-11(3)14-12-7-6-10(2)13(8-12)18(4,15)16/h6-8,11,14H,5,9H2,1-4H3
InChIKeyXNFVLJRONSATLP-UHFFFAOYSA-N
XLogP2.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethoxypropan-2-yl)-4-methyl-3-methylsulfonylaniline?
The IUPAC name of N-(1-ethoxypropan-2-yl)-4-methyl-3-methylsulfonylaniline (CID 86787767) is N-(1-ethoxypropan-2-yl)-4-methyl-3-methylsulfonylaniline.
What is the SMILES notation for N-(1-ethoxypropan-2-yl)-4-methyl-3-methylsulfonylaniline?
The canonical SMILES for N-(1-ethoxypropan-2-yl)-4-methyl-3-methylsulfonylaniline is CCOCC(C)Nc1ccc(C)c(S(C)(=O)=O)c1.
What is the InChIKey of N-(1-ethoxypropan-2-yl)-4-methyl-3-methylsulfonylaniline?
The InChIKey is XNFVLJRONSATLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-5-17-9-11(3)14-12-7-6-10(2)13(8-12)18(4,15)16/h6-8,11,14H,5,9H2,1-4H3.
What are the key properties of N-(1-ethoxypropan-2-yl)-4-methyl-3-methylsulfonylaniline?
N-(1-ethoxypropan-2-yl)-4-methyl-3-methylsulfonylaniline has a molecular weight of 271.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethoxypropan-2-yl)-4-methyl-3-methylsulfonylaniline is sourced from PubChem (CID 86787767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).