5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline

C12H17NO3S — CID 81180714

IUPAC5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline
SMILESCc1ccc(S(=O)(=O)CC2CCCO2)c(N)c1
InChIInChI=1S/C12H17NO3S/c1-9-4-5-12(11(13)7-9)17(14,15)8-10-3-2-6-16-10/h4-5,7,10H,2-3,6,8,13H2,1H3
InChIKeyNMLLBIAXIOFHFT-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.53
Rot. Bonds3

About 5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline

5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline (PubChem CID 81180714) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline
PubChem CID81180714
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline
SMILESCc1ccc(S(=O)(=O)CC2CCCO2)c(N)c1
InChIInChI=1S/C12H17NO3S/c1-9-4-5-12(11(13)7-9)17(14,15)8-10-3-2-6-16-10/h4-5,7,10H,2-3,6,8,13H2,1H3
InChIKeyNMLLBIAXIOFHFT-UHFFFAOYSA-N
XLogP1.53
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.53
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-3-(oxan-2-ylmethylsulfonyl)aniline
CID 81190309
2-methyl-6-(oxan-2-ylmethylsulfonyl)aniline
CID 81188241
5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline
CID 81185902
N-(2-hydroxy-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63247039
N-(4-amino-3-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246840
3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid
CID 79186943
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)propan-1-one
CID 106497062
N-(2-amino-6-bromo-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 116813798
2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81193184
2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane
CID 71979163
2-[(4-ethylmorpholin-2-yl)methylsulfonyl]-4-methylaniline
CID 81183819
2-(oxolan-2-ylmethylsulfonyl)pyridin-3-amine
CID 61367073

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline?
The IUPAC name of 5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline (CID 81180714) is 5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline.
What is the SMILES notation for 5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline?
The canonical SMILES for 5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline is Cc1ccc(S(=O)(=O)CC2CCCO2)c(N)c1.
What is the InChIKey of 5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline?
The InChIKey is NMLLBIAXIOFHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9-4-5-12(11(13)7-9)17(14,15)8-10-3-2-6-16-10/h4-5,7,10H,2-3,6,8,13H2,1H3.
What are the key properties of 5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline?
5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline has a molecular weight of 255.34 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline is sourced from PubChem (CID 81180714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).