2-methyl-3-(oxan-2-ylmethylsulfonyl)aniline

C13H19NO3S — CID 81190309

IUPAC2-methyl-3-(oxan-2-ylmethylsulfonyl)aniline
SMILESCc1c(N)cccc1S(=O)(=O)CC1CCCCO1
InChIInChI=1S/C13H19NO3S/c1-10-12(14)6-4-7-13(10)18(15,16)9-11-5-2-3-8-17-11/h4,6-7,11H,2-3,5,8-9,14H2,1H3
InChIKeyGFKZLMJYFBKWNB-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.92
Rot. Bonds3

About 2-methyl-3-(oxan-2-ylmethylsulfonyl)aniline

2-methyl-3-(oxan-2-ylmethylsulfonyl)aniline (PubChem CID 81190309) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-methyl-3-(oxan-2-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name2-methyl-3-(oxan-2-ylmethylsulfonyl)aniline
PubChem CID81190309
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-methyl-3-(oxan-2-ylmethylsulfonyl)aniline
SMILESCc1c(N)cccc1S(=O)(=O)CC1CCCCO1
InChIInChI=1S/C13H19NO3S/c1-10-12(14)6-4-7-13(10)18(15,16)9-11-5-2-3-8-17-11/h4,6-7,11H,2-3,5,8-9,14H2,1H3
InChIKeyGFKZLMJYFBKWNB-UHFFFAOYSA-N
XLogP1.92
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(oxan-2-ylmethylsulfonyl)aniline
CID 81188241
5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline
CID 81180714
2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline
CID 81191559
2-[(2-fluorophenyl)sulfonylmethyl]oxane
CID 64716675
2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane
CID 71979163
N-(3-amino-2-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)acetamide
CID 106494941
3-cyclopentylsulfonyl-2-methylaniline
CID 81190403
2-[(3-bromo-4-methylphenyl)sulfonylmethyl]oxane
CID 145425719
2-(oxolan-2-ylmethylsulfonyl)pyridin-3-amine
CID 61367073
2-amino-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 55014409
2-methyl-3-(oxolan-2-ylmethylsulfonylamino)benzenesulfonamide
CID 63247225
2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
CID 81444904

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(oxan-2-ylmethylsulfonyl)aniline?
The IUPAC name of 2-methyl-3-(oxan-2-ylmethylsulfonyl)aniline (CID 81190309) is 2-methyl-3-(oxan-2-ylmethylsulfonyl)aniline.
What is the SMILES notation for 2-methyl-3-(oxan-2-ylmethylsulfonyl)aniline?
The canonical SMILES for 2-methyl-3-(oxan-2-ylmethylsulfonyl)aniline is Cc1c(N)cccc1S(=O)(=O)CC1CCCCO1.
What is the InChIKey of 2-methyl-3-(oxan-2-ylmethylsulfonyl)aniline?
The InChIKey is GFKZLMJYFBKWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10-12(14)6-4-7-13(10)18(15,16)9-11-5-2-3-8-17-11/h4,6-7,11H,2-3,5,8-9,14H2,1H3.
What are the key properties of 2-methyl-3-(oxan-2-ylmethylsulfonyl)aniline?
2-methyl-3-(oxan-2-ylmethylsulfonyl)aniline has a molecular weight of 269.37 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(oxan-2-ylmethylsulfonyl)aniline is sourced from PubChem (CID 81190309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).