butyl 4-(2,6-difluorophenyl)sulfonylpiperazine-1-carboxylate

C15H20F2N2O4S — CID 131748068

IUPACbutyl 4-(2,6-difluorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C15H20F2N2O4S/c1-2-3-11-23-15(20)18-7-9-19(10-8-18)24(21,22)14-12(16)5-4-6-13(14)17/h4-6H,2-3,7-11H2,1H3
InChIKeyZFKXINXOTNITFM-UHFFFAOYSA-N
MW362.40 g/mol
LogP2.21
Rot. Bonds5

About butyl 4-(2,6-difluorophenyl)sulfonylpiperazine-1-carboxylate

butyl 4-(2,6-difluorophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 131748068) has the molecular formula C15H20F2N2O4S and a molecular weight of 362.40 g/mol. Its IUPAC name is butyl 4-(2,6-difluorophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(2,6-difluorophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID131748068
Molecular FormulaC15H20F2N2O4S
Molecular Weight362.40 g/mol
Exact Mass362.11
IUPAC Namebutyl 4-(2,6-difluorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C15H20F2N2O4S/c1-2-3-11-23-15(20)18-7-9-19(10-8-18)24(21,22)14-12(16)5-4-6-13(14)17/h4-6H,2-3,7-11H2,1H3
InChIKeyZFKXINXOTNITFM-UHFFFAOYSA-N
XLogP2.21
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(2,6-difluorophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of butyl 4-(2,6-difluorophenyl)sulfonylpiperazine-1-carboxylate (CID 131748068) is butyl 4-(2,6-difluorophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for butyl 4-(2,6-difluorophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for butyl 4-(2,6-difluorophenyl)sulfonylpiperazine-1-carboxylate is CCCCOC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of butyl 4-(2,6-difluorophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is ZFKXINXOTNITFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O4S/c1-2-3-11-23-15(20)18-7-9-19(10-8-18)24(21,22)14-12(16)5-4-6-13(14)17/h4-6H,2-3,7-11H2,1H3.
What are the key properties of butyl 4-(2,6-difluorophenyl)sulfonylpiperazine-1-carboxylate?
butyl 4-(2,6-difluorophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 362.40 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2,6-difluorophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 131748068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).