4-methyl-3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]aniline

C13H17N3O2S — CID 81190535

IUPAC4-methyl-3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]aniline
SMILESCc1ccc(N)cc1S(=O)(=O)CCn1ccnc1C
InChIInChI=1S/C13H17N3O2S/c1-10-3-4-12(14)9-13(10)19(17,18)8-7-16-6-5-15-11(16)2/h3-6,9H,7-8,14H2,1-2H3
InChIKeyXEMQUWWCACUKJT-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.56
Rot. Bonds4

About 4-methyl-3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]aniline

4-methyl-3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]aniline (PubChem CID 81190535) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-methyl-3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]aniline.

Molecular Properties

Compound Name4-methyl-3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]aniline
PubChem CID81190535
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name4-methyl-3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]aniline
SMILESCc1ccc(N)cc1S(=O)(=O)CCn1ccnc1C
InChIInChI=1S/C13H17N3O2S/c1-10-3-4-12(14)9-13(10)19(17,18)8-7-16-6-5-15-11(16)2/h3-6,9H,7-8,14H2,1-2H3
InChIKeyXEMQUWWCACUKJT-UHFFFAOYSA-N
XLogP1.56
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]aniline?
The IUPAC name of 4-methyl-3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]aniline (CID 81190535) is 4-methyl-3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]aniline.
What is the SMILES notation for 4-methyl-3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]aniline?
The canonical SMILES for 4-methyl-3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]aniline is Cc1ccc(N)cc1S(=O)(=O)CCn1ccnc1C.
What is the InChIKey of 4-methyl-3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]aniline?
The InChIKey is XEMQUWWCACUKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-10-3-4-12(14)9-13(10)19(17,18)8-7-16-6-5-15-11(16)2/h3-6,9H,7-8,14H2,1-2H3.
What are the key properties of 4-methyl-3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]aniline?
4-methyl-3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]aniline has a molecular weight of 279.37 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]aniline is sourced from PubChem (CID 81190535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).