[5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine

C12H13NO4S3 — CID 130344870

IUPAC[5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1
InChIInChI=1S/C12H13NO4S3/c1-19(14,15)10-3-2-4-11(7-10)20(16,17)12-6-5-9(8-13)18-12/h2-7H,8,13H2,1H3
InChIKeyXTTIHPZLEXNANF-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.44
Rot. Bonds4

About [5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine

[5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine (PubChem CID 130344870) has the molecular formula C12H13NO4S3 and a molecular weight of 331.44 g/mol. Its IUPAC name is [5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine
PubChem CID130344870
Molecular FormulaC12H13NO4S3
Molecular Weight331.44 g/mol
Exact Mass331.00
IUPAC Name[5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1
InChIInChI=1S/C12H13NO4S3/c1-19(14,15)10-3-2-4-11(7-10)20(16,17)12-6-5-9(8-13)18-12/h2-7H,8,13H2,1H3
InChIKeyXTTIHPZLEXNANF-UHFFFAOYSA-N
XLogP1.44
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine?
The IUPAC name of [5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine (CID 130344870) is [5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine?
The canonical SMILES for [5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine is CS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1.
What is the InChIKey of [5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine?
The InChIKey is XTTIHPZLEXNANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S3/c1-19(14,15)10-3-2-4-11(7-10)20(16,17)12-6-5-9(8-13)18-12/h2-7H,8,13H2,1H3.
What are the key properties of [5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine?
[5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine has a molecular weight of 331.44 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine is sourced from PubChem (CID 130344870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).