[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone

C18H17ClN4O3S2 — CID 20910797

IUPAC[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccs2)[nH]n1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H17ClN4O3S2/c19-13-3-5-14(6-4-13)28(25,26)23-9-7-22(8-10-23)18(24)16-12-15(20-21-16)17-2-1-11-27-17/h1-6,11-12H,7-10H2,(H,20,21)
InChIKeyUPNJWTYXOAVEJI-UHFFFAOYSA-N
MW436.95 g/mol
LogP2.94
Rot. Bonds4

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

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 20910797) has the molecular formula C18H17ClN4O3S2 and a molecular weight of 436.95 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID20910797
Molecular FormulaC18H17ClN4O3S2
Molecular Weight436.95 g/mol
Exact Mass436.04
IUPAC Name[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccs2)[nH]n1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H17ClN4O3S2/c19-13-3-5-14(6-4-13)28(25,26)23-9-7-22(8-10-23)18(24)16-12-15(20-21-16)17-2-1-11-27-17/h1-6,11-12H,7-10H2,(H,20,21)
InChIKeyUPNJWTYXOAVEJI-UHFFFAOYSA-N
XLogP2.94
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (CID 20910797) is [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is O=C(c1cc(-c2cccs2)[nH]n1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is UPNJWTYXOAVEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S2/c19-13-3-5-14(6-4-13)28(25,26)23-9-7-22(8-10-23)18(24)16-12-15(20-21-16)17-2-1-11-27-17/h1-6,11-12H,7-10H2,(H,20,21).
What are the key properties of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 436.95 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 20910797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).