[5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;trihydrochloride

C15H19Cl3N4O4S3 — CID 155554373

IUPAC[5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;trihydrochloride
SMILESCl.Cl.Cl.Cn1cc(-c2cc(S(=O)(=O)c3cnc(CN)s3)ccc2S(C)(=O)=O)cn1
InChIInChI=1S/C15H16N4O4S3.3ClH/c1-19-9-10(7-18-19)12-5-11(3-4-13(12)25(2,20)21)26(22,23)15-8-17-14(6-16)24-15;;;/h3-5,7-9H,6,16H2,1-2H3;3*1H
InChIKeyQTVQNNGGQBLQTL-UHFFFAOYSA-N
MW521.90 g/mol
LogP2.50
Rot. Bonds5

About [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;trihydrochloride

[5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;trihydrochloride (PubChem CID 155554373) has the molecular formula C15H19Cl3N4O4S3 and a molecular weight of 521.90 g/mol. Its IUPAC name is [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;trihydrochloride.

Molecular Properties

Compound Name[5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;trihydrochloride
PubChem CID155554373
Molecular FormulaC15H19Cl3N4O4S3
Molecular Weight521.90 g/mol
Exact Mass519.96
IUPAC Name[5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;trihydrochloride
SMILESCl.Cl.Cl.Cn1cc(-c2cc(S(=O)(=O)c3cnc(CN)s3)ccc2S(C)(=O)=O)cn1
InChIInChI=1S/C15H16N4O4S3.3ClH/c1-19-9-10(7-18-19)12-5-11(3-4-13(12)25(2,20)21)26(22,23)15-8-17-14(6-16)24-15;;;/h3-5,7-9H,6,16H2,1-2H3;3*1H
InChIKeyQTVQNNGGQBLQTL-UHFFFAOYSA-N
XLogP2.50
TPSA125.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.90
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;trihydrochloride?
The IUPAC name of [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;trihydrochloride (CID 155554373) is [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;trihydrochloride.
What is the SMILES notation for [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;trihydrochloride?
The canonical SMILES for [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;trihydrochloride is Cl.Cl.Cl.Cn1cc(-c2cc(S(=O)(=O)c3cnc(CN)s3)ccc2S(C)(=O)=O)cn1.
What is the InChIKey of [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;trihydrochloride?
The InChIKey is QTVQNNGGQBLQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S3.3ClH/c1-19-9-10(7-18-19)12-5-11(3-4-13(12)25(2,20)21)26(22,23)15-8-17-14(6-16)24-15;;;/h3-5,7-9H,6,16H2,1-2H3;3*1H.
What are the key properties of [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;trihydrochloride?
[5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;trihydrochloride has a molecular weight of 521.90 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;trihydrochloride is sourced from PubChem (CID 155554373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).