4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline

C12H14N2O2S2 — CID 81183565

IUPAC4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline
SMILESCc1ccc(N)c(S(=O)(=O)Cc2csc(C)n2)c1
InChIInChI=1S/C12H14N2O2S2/c1-8-3-4-11(13)12(5-8)18(15,16)7-10-6-17-9(2)14-10/h3-6H,7,13H2,1-2H3
InChIKeyWPYSDRDASUGBMV-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.32
Rot. Bonds3

About 4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline

4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline (PubChem CID 81183565) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline.

Molecular Properties

Compound Name4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline
PubChem CID81183565
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Name4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline
SMILESCc1ccc(N)c(S(=O)(=O)Cc2csc(C)n2)c1
InChIInChI=1S/C12H14N2O2S2/c1-8-3-4-11(13)12(5-8)18(15,16)7-10-6-17-9(2)14-10/h3-6H,7,13H2,1-2H3
InChIKeyWPYSDRDASUGBMV-UHFFFAOYSA-N
XLogP2.32
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline
CID 81190784
2-[(4-bromophenyl)methylsulfonyl]-4-methylaniline
CID 81183054
3-[(2-amino-5-methylphenyl)sulfonylmethyl]phenol
CID 81183738
N-[(2-amino-1,3-thiazol-4-yl)methyl]-2,5-dimethylbenzenesulfonamide
CID 110718074
5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
CID 81181147
3-[(2-amino-5-methylphenyl)sulfonylmethyl]benzamide
CID 81193096
4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
CID 82898098
1-(2-aminophenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]methanesulfonamide
CID 106034147
2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline
CID 81183316
4-[(4-ethoxyphenyl)sulfonylmethyl]-2-methyl-1,3-thiazole
CID 47822854
2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]phenyl]acetic acid
CID 43440371
4-methyl-2-nonylsulfonylaniline
CID 81184082

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline?
The IUPAC name of 4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline (CID 81183565) is 4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline.
What is the SMILES notation for 4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline?
The canonical SMILES for 4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline is Cc1ccc(N)c(S(=O)(=O)Cc2csc(C)n2)c1.
What is the InChIKey of 4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline?
The InChIKey is WPYSDRDASUGBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-8-3-4-11(13)12(5-8)18(15,16)7-10-6-17-9(2)14-10/h3-6H,7,13H2,1-2H3.
What are the key properties of 4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline?
4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline has a molecular weight of 282.39 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline is sourced from PubChem (CID 81183565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).