cyclopropyl-[4-(2,4,5-trichlorophenyl)sulfonylpiperazin-1-yl]methanone

C14H15Cl3N2O3S — CID 42625462

IUPACcyclopropyl-[4-(2,4,5-trichlorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1
InChIInChI=1S/C14H15Cl3N2O3S/c15-10-7-12(17)13(8-11(10)16)23(21,22)19-5-3-18(4-6-19)14(20)9-1-2-9/h7-9H,1-6H2
InChIKeyMCULMARMAXIZPR-UHFFFAOYSA-N
MW397.71 g/mol
LogP2.89
Rot. Bonds3

About cyclopropyl-[4-(2,4,5-trichlorophenyl)sulfonylpiperazin-1-yl]methanone

cyclopropyl-[4-(2,4,5-trichlorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 42625462) has the molecular formula C14H15Cl3N2O3S and a molecular weight of 397.71 g/mol. Its IUPAC name is cyclopropyl-[4-(2,4,5-trichlorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(2,4,5-trichlorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID42625462
Molecular FormulaC14H15Cl3N2O3S
Molecular Weight397.71 g/mol
Exact Mass395.99
IUPAC Namecyclopropyl-[4-(2,4,5-trichlorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1
InChIInChI=1S/C14H15Cl3N2O3S/c15-10-7-12(17)13(8-11(10)16)23(21,22)19-5-3-18(4-6-19)14(20)9-1-2-9/h7-9H,1-6H2
InChIKeyMCULMARMAXIZPR-UHFFFAOYSA-N
XLogP2.89
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.71
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(2,4,5-trichlorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-(2,4,5-trichlorophenyl)sulfonylpiperazin-1-yl]methanone (CID 42625462) is cyclopropyl-[4-(2,4,5-trichlorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-(2,4,5-trichlorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-(2,4,5-trichlorophenyl)sulfonylpiperazin-1-yl]methanone is O=C(C1CC1)N1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1.
What is the InChIKey of cyclopropyl-[4-(2,4,5-trichlorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is MCULMARMAXIZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3N2O3S/c15-10-7-12(17)13(8-11(10)16)23(21,22)19-5-3-18(4-6-19)14(20)9-1-2-9/h7-9H,1-6H2.
What are the key properties of cyclopropyl-[4-(2,4,5-trichlorophenyl)sulfonylpiperazin-1-yl]methanone?
cyclopropyl-[4-(2,4,5-trichlorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 397.71 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(2,4,5-trichlorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 42625462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).