1-[(5-methylfuran-2-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine

C16H17Cl3N2O3S — CID 17060392

IUPAC1-[(5-methylfuran-2-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
SMILESCc1ccc(CN2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)o1
InChIInChI=1S/C16H17Cl3N2O3S/c1-11-2-3-12(24-11)10-20-4-6-21(7-5-20)25(22,23)16-9-14(18)13(17)8-15(16)19/h2-3,8-9H,4-7,10H2,1H3
InChIKeyJRGUSKPDMGMRDH-UHFFFAOYSA-N
MW423.75 g/mol
LogP4.05
Rot. Bonds4

About 1-[(5-methylfuran-2-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine

1-[(5-methylfuran-2-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine (PubChem CID 17060392) has the molecular formula C16H17Cl3N2O3S and a molecular weight of 423.75 g/mol. Its IUPAC name is 1-[(5-methylfuran-2-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(5-methylfuran-2-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
PubChem CID17060392
Molecular FormulaC16H17Cl3N2O3S
Molecular Weight423.75 g/mol
Exact Mass422.00
IUPAC Name1-[(5-methylfuran-2-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
SMILESCc1ccc(CN2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)o1
InChIInChI=1S/C16H17Cl3N2O3S/c1-11-2-3-12(24-11)10-20-4-6-21(7-5-20)25(22,23)16-9-14(18)13(17)8-15(16)19/h2-3,8-9H,4-7,10H2,1H3
InChIKeyJRGUSKPDMGMRDH-UHFFFAOYSA-N
XLogP4.05
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.75
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 17060368
1-ethyl-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 6469732
1-(1-ethylpyrazol-4-yl)sulfonyl-4-[(5-methylfuran-2-yl)methyl]piperazine
CID 17060352
1-(4-butan-2-ylphenyl)sulfonyl-4-[(5-methylfuran-2-yl)methyl]piperazine
CID 17060359
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 22208487
5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline
CID 134081763
5-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 30142320
1-[(5-methylfuran-2-yl)methyl]-4-methylsulfonylpiperidine
CID 121183067
5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 30142329
5-methyl-3-[[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,2-oxazole
CID 47038783
1-[(5-ethylfuran-2-yl)methyl]-4-ethylsulfonylpiperazine
CID 75438528
1-(2-ethylphenyl)-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 91669823

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine (CID 17060392) is 1-[(5-methylfuran-2-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(5-methylfuran-2-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(5-methylfuran-2-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine is Cc1ccc(CN2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)o1.
What is the InChIKey of 1-[(5-methylfuran-2-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine?
The InChIKey is JRGUSKPDMGMRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl3N2O3S/c1-11-2-3-12(24-11)10-20-4-6-21(7-5-20)25(22,23)16-9-14(18)13(17)8-15(16)19/h2-3,8-9H,4-7,10H2,1H3.
What are the key properties of 1-[(5-methylfuran-2-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine?
1-[(5-methylfuran-2-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine has a molecular weight of 423.75 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylfuran-2-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine is sourced from PubChem (CID 17060392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).