4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]aniline

C13H21NO3S — CID 112592654

IUPAC4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]aniline
SMILESCc1ccc(N)c(S(=O)(=O)CCOC(C)(C)C)c1
InChIInChI=1S/C13H21NO3S/c1-10-5-6-11(14)12(9-10)18(15,16)8-7-17-13(2,3)4/h5-6,9H,7-8,14H2,1-4H3
InChIKeyLGWJOVKIJBTGOS-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.17
Rot. Bonds4

About 4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]aniline

4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]aniline (PubChem CID 112592654) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]aniline.

Molecular Properties

Compound Name4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]aniline
PubChem CID112592654
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]aniline
SMILESCc1ccc(N)c(S(=O)(=O)CCOC(C)(C)C)c1
InChIInChI=1S/C13H21NO3S/c1-10-5-6-11(14)12(9-10)18(15,16)8-7-17-13(2,3)4/h5-6,9H,7-8,14H2,1-4H3
InChIKeyLGWJOVKIJBTGOS-UHFFFAOYSA-N
XLogP2.17
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]aniline?
The IUPAC name of 4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]aniline (CID 112592654) is 4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]aniline.
What is the SMILES notation for 4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]aniline?
The canonical SMILES for 4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]aniline is Cc1ccc(N)c(S(=O)(=O)CCOC(C)(C)C)c1.
What is the InChIKey of 4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]aniline?
The InChIKey is LGWJOVKIJBTGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-10-5-6-11(14)12(9-10)18(15,16)8-7-17-13(2,3)4/h5-6,9H,7-8,14H2,1-4H3.
What are the key properties of 4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]aniline?
4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]aniline has a molecular weight of 271.38 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]aniline is sourced from PubChem (CID 112592654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).