(4-bromothiophen-2-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

C15H19BrN4O3S2 — CID 17024486

IUPAC(4-bromothiophen-2-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)c3cc(Br)cs3)CC2)c(C)n1
InChIInChI=1S/C15H19BrN4O3S2/c1-3-19-9-14(11(2)17-19)25(22,23)20-6-4-18(5-7-20)15(21)13-8-12(16)10-24-13/h8-10H,3-7H2,1-2H3
InChIKeyICTBWLMHALCAFQ-UHFFFAOYSA-N
MW447.38 g/mol
LogP2.18
Rot. Bonds4

About (4-bromothiophen-2-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

(4-bromothiophen-2-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 17024486) has the molecular formula C15H19BrN4O3S2 and a molecular weight of 447.38 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID17024486
Molecular FormulaC15H19BrN4O3S2
Molecular Weight447.38 g/mol
Exact Mass446.01
IUPAC Name(4-bromothiophen-2-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)c3cc(Br)cs3)CC2)c(C)n1
InChIInChI=1S/C15H19BrN4O3S2/c1-3-19-9-14(11(2)17-19)25(22,23)20-6-4-18(5-7-20)15(21)13-8-12(16)10-24-13/h8-10H,3-7H2,1-2H3
InChIKeyICTBWLMHALCAFQ-UHFFFAOYSA-N
XLogP2.18
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (4-bromothiophen-2-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (CID 17024486) is (4-bromothiophen-2-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-bromothiophen-2-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (4-bromothiophen-2-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is CCn1cc(S(=O)(=O)N2CCN(C(=O)c3cc(Br)cs3)CC2)c(C)n1.
What is the InChIKey of (4-bromothiophen-2-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is ICTBWLMHALCAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O3S2/c1-3-19-9-14(11(2)17-19)25(22,23)20-6-4-18(5-7-20)15(21)13-8-12(16)10-24-13/h8-10H,3-7H2,1-2H3.
What are the key properties of (4-bromothiophen-2-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
(4-bromothiophen-2-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 447.38 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 17024486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).