4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline

C13H14N2O2S — CID 81191026

IUPAC4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline
SMILESCc1ccc(N)cc1S(=O)(=O)Cc1cccnc1
InChIInChI=1S/C13H14N2O2S/c1-10-4-5-12(14)7-13(10)18(16,17)9-11-3-2-6-15-8-11/h2-8H,9,14H2,1H3
InChIKeyYZWNCSXMVZLMMN-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.95
Rot. Bonds3

About 4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline

4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline (PubChem CID 81191026) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline
PubChem CID81191026
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline
SMILESCc1ccc(N)cc1S(=O)(=O)Cc1cccnc1
InChIInChI=1S/C13H14N2O2S/c1-10-4-5-12(14)7-13(10)18(16,17)9-11-3-2-6-15-8-11/h2-8H,9,14H2,1H3
InChIKeyYZWNCSXMVZLMMN-UHFFFAOYSA-N
XLogP1.95
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.95
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

3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81190113
3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190952
3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile
CID 81190191
3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid
CID 43323278
2-(pyridin-3-ylmethylsulfonyl)-1,3-benzoxazol-6-amine
CID 61367044
4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
CID 81192384
3-[(4-methylphenyl)sulfonylmethyl]pyridine
CID 14062684
4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline
CID 81190784
3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]-4-methylaniline
CID 81190186
4-methyl-3-propylsulfonylaniline
CID 62589386
4-[(2,5-dimethylphenyl)sulfonylmethyl]pyridine
CID 91652487
3-amino-4-fluoro-2,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 107325579

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline?
The IUPAC name of 4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline (CID 81191026) is 4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline.
What is the SMILES notation for 4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline?
The canonical SMILES for 4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline is Cc1ccc(N)cc1S(=O)(=O)Cc1cccnc1.
What is the InChIKey of 4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline?
The InChIKey is YZWNCSXMVZLMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-10-4-5-12(14)7-13(10)18(16,17)9-11-3-2-6-15-8-11/h2-8H,9,14H2,1H3.
What are the key properties of 4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline?
4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline has a molecular weight of 262.33 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline is sourced from PubChem (CID 81191026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).