1-[2-(4-chlorophenoxy)ethyl]-4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperazine

C21H25ClN4O3S2 — CID 53138871

IUPAC1-[2-(4-chlorophenoxy)ethyl]-4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperazine
SMILESCc1cc(-c2cc(S(=O)(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)c(C)s2)n[nH]1
InChIInChI=1S/C21H25ClN4O3S2/c1-15-13-19(24-23-15)20-14-21(16(2)30-20)31(27,28)26-9-7-25(8-10-26)11-12-29-18-5-3-17(22)4-6-18/h3-6,13-14H,7-12H2,1-2H3,(H,23,24)
InChIKeyOZXWJTTXDGXMCI-UHFFFAOYSA-N
MW481.04 g/mol
LogP3.79
Rot. Bonds7

About 1-[2-(4-chlorophenoxy)ethyl]-4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperazine

1-[2-(4-chlorophenoxy)ethyl]-4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperazine (PubChem CID 53138871) has the molecular formula C21H25ClN4O3S2 and a molecular weight of 481.04 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperazine
PubChem CID53138871
Molecular FormulaC21H25ClN4O3S2
Molecular Weight481.04 g/mol
Exact Mass480.11
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperazine
SMILESCc1cc(-c2cc(S(=O)(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)c(C)s2)n[nH]1
InChIInChI=1S/C21H25ClN4O3S2/c1-15-13-19(24-23-15)20-14-21(16(2)30-20)31(27,28)26-9-7-25(8-10-26)11-12-29-18-5-3-17(22)4-6-18/h3-6,13-14H,7-12H2,1-2H3,(H,23,24)
InChIKeyOZXWJTTXDGXMCI-UHFFFAOYSA-N
XLogP3.79
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperazine?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperazine (CID 53138871) is 1-[2-(4-chlorophenoxy)ethyl]-4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperazine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperazine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperazine is Cc1cc(-c2cc(S(=O)(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)c(C)s2)n[nH]1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperazine?
The InChIKey is OZXWJTTXDGXMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3S2/c1-15-13-19(24-23-15)20-14-21(16(2)30-20)31(27,28)26-9-7-25(8-10-26)11-12-29-18-5-3-17(22)4-6-18/h3-6,13-14H,7-12H2,1-2H3,(H,23,24).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperazine?
1-[2-(4-chlorophenoxy)ethyl]-4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperazine has a molecular weight of 481.04 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperazine is sourced from PubChem (CID 53138871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).