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

C18H19ClN4O2S2 — CID 20947441

IUPAC1-(3-chlorophenyl)-4-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperazine
SMILESCc1cc(-c2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)s2)n[nH]1
InChIInChI=1S/C18H19ClN4O2S2/c1-13-11-16(21-20-13)17-5-6-18(26-17)27(24,25)23-9-7-22(8-10-23)15-4-2-3-14(19)12-15/h2-6,11-12H,7-10H2,1H3,(H,20,21)
InChIKeyMDKNDDRGXVGCII-UHFFFAOYSA-N
MW422.96 g/mol
LogP3.61
Rot. Bonds4

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

1-(3-chlorophenyl)-4-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperazine (PubChem CID 20947441) has the molecular formula C18H19ClN4O2S2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperazine
PubChem CID20947441
Molecular FormulaC18H19ClN4O2S2
Molecular Weight422.96 g/mol
Exact Mass422.06
IUPAC Name1-(3-chlorophenyl)-4-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperazine
SMILESCc1cc(-c2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)s2)n[nH]1
InChIInChI=1S/C18H19ClN4O2S2/c1-13-11-16(21-20-13)17-5-6-18(26-17)27(24,25)23-9-7-22(8-10-23)15-4-2-3-14(19)12-15/h2-6,11-12H,7-10H2,1H3,(H,20,21)
InChIKeyMDKNDDRGXVGCII-UHFFFAOYSA-N
XLogP3.61
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperazine?
The IUPAC name of 1-(3-chlorophenyl)-4-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperazine (CID 20947441) is 1-(3-chlorophenyl)-4-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperazine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperazine?
The canonical SMILES for 1-(3-chlorophenyl)-4-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperazine is Cc1cc(-c2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)s2)n[nH]1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperazine?
The InChIKey is MDKNDDRGXVGCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S2/c1-13-11-16(21-20-13)17-5-6-18(26-17)27(24,25)23-9-7-22(8-10-23)15-4-2-3-14(19)12-15/h2-6,11-12H,7-10H2,1H3,(H,20,21).
What are the key properties of 1-(3-chlorophenyl)-4-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperazine?
1-(3-chlorophenyl)-4-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperazine has a molecular weight of 422.96 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperazine is sourced from PubChem (CID 20947441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).