1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonylazepane

C15H18F3N3O2S2 — CID 46396401

IUPAC1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonylazepane
SMILESCc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C15H18F3N3O2S2/c1-10-13(25(22,23)21-6-4-2-3-5-7-21)9-12(24-10)11-8-14(20-19-11)15(16,17)18/h8-9H,2-7H2,1H3,(H,19,20)
InChIKeyJUNWNSKZHZTBEJ-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.03
Rot. Bonds3

About 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonylazepane

1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonylazepane (PubChem CID 46396401) has the molecular formula C15H18F3N3O2S2 and a molecular weight of 393.46 g/mol. Its IUPAC name is 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonylazepane.

Molecular Properties

Compound Name1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonylazepane
PubChem CID46396401
Molecular FormulaC15H18F3N3O2S2
Molecular Weight393.46 g/mol
Exact Mass393.08
IUPAC Name1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonylazepane
SMILESCc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C15H18F3N3O2S2/c1-10-13(25(22,23)21-6-4-2-3-5-7-21)9-12(24-10)11-8-14(20-19-11)15(16,17)18/h8-9H,2-7H2,1H3,(H,19,20)
InChIKeyJUNWNSKZHZTBEJ-UHFFFAOYSA-N
XLogP4.03
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonylazepane?
The IUPAC name of 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonylazepane (CID 46396401) is 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonylazepane.
What is the SMILES notation for 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonylazepane?
The canonical SMILES for 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonylazepane is Cc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonylazepane?
The InChIKey is JUNWNSKZHZTBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2S2/c1-10-13(25(22,23)21-6-4-2-3-5-7-21)9-12(24-10)11-8-14(20-19-11)15(16,17)18/h8-9H,2-7H2,1H3,(H,19,20).
What are the key properties of 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonylazepane?
1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonylazepane has a molecular weight of 393.46 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonylazepane is sourced from PubChem (CID 46396401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).