3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline

C11H12N2O2S2 — CID 62759833

IUPAC3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline
SMILESCS(=O)(=O)c1cccc(NCc2cncs2)c1
InChIInChI=1S/C11H12N2O2S2/c1-17(14,15)11-4-2-3-9(5-11)13-7-10-6-12-8-16-10/h2-6,8,13H,7H2,1H3
InChIKeyOWOQTFOSAAYMAZ-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.16
Rot. Bonds4

About 3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline

3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline (PubChem CID 62759833) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline
PubChem CID62759833
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Name3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline
SMILESCS(=O)(=O)c1cccc(NCc2cncs2)c1
InChIInChI=1S/C11H12N2O2S2/c1-17(14,15)11-4-2-3-9(5-11)13-7-10-6-12-8-16-10/h2-6,8,13H,7H2,1H3
InChIKeyOWOQTFOSAAYMAZ-UHFFFAOYSA-N
XLogP2.16
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline?
The IUPAC name of 3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline (CID 62759833) is 3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline.
What is the SMILES notation for 3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline?
The canonical SMILES for 3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline is CS(=O)(=O)c1cccc(NCc2cncs2)c1.
What is the InChIKey of 3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline?
The InChIKey is OWOQTFOSAAYMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S2/c1-17(14,15)11-4-2-3-9(5-11)13-7-10-6-12-8-16-10/h2-6,8,13H,7H2,1H3.
What are the key properties of 3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline?
3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline has a molecular weight of 268.36 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline is sourced from PubChem (CID 62759833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).