[5-(3-methylsulfonylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine

C11H12N2O4S3 — CID 155532402

IUPAC[5-(3-methylsulfonylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)c2cnc(CN)s2)c1
InChIInChI=1S/C11H12N2O4S3/c1-19(14,15)8-3-2-4-9(5-8)20(16,17)11-7-13-10(6-12)18-11/h2-5,7H,6,12H2,1H3
InChIKeyVQPCJGDFBBPWOJ-UHFFFAOYSA-N
MW332.43 g/mol
LogP0.84
Rot. Bonds4

About [5-(3-methylsulfonylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine

[5-(3-methylsulfonylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine (PubChem CID 155532402) has the molecular formula C11H12N2O4S3 and a molecular weight of 332.43 g/mol. Its IUPAC name is [5-(3-methylsulfonylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-(3-methylsulfonylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine
PubChem CID155532402
Molecular FormulaC11H12N2O4S3
Molecular Weight332.43 g/mol
Exact Mass332.00
IUPAC Name[5-(3-methylsulfonylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)c2cnc(CN)s2)c1
InChIInChI=1S/C11H12N2O4S3/c1-19(14,15)8-3-2-4-9(5-8)20(16,17)11-7-13-10(6-12)18-11/h2-5,7H,6,12H2,1H3
InChIKeyVQPCJGDFBBPWOJ-UHFFFAOYSA-N
XLogP0.84
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(3-methylsulfonylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine?
The IUPAC name of [5-(3-methylsulfonylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine (CID 155532402) is [5-(3-methylsulfonylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for [5-(3-methylsulfonylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for [5-(3-methylsulfonylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine is CS(=O)(=O)c1cccc(S(=O)(=O)c2cnc(CN)s2)c1.
What is the InChIKey of [5-(3-methylsulfonylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine?
The InChIKey is VQPCJGDFBBPWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S3/c1-19(14,15)8-3-2-4-9(5-8)20(16,17)11-7-13-10(6-12)18-11/h2-5,7H,6,12H2,1H3.
What are the key properties of [5-(3-methylsulfonylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine?
[5-(3-methylsulfonylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine has a molecular weight of 332.43 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylsulfonylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 155532402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).