1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(3-nitrophenyl)sulfonylpiperazine

C15H17F2N5O4S — CID 16577063

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(3-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(Cc3nccn3C(F)F)CC2)c1
InChIInChI=1S/C15H17F2N5O4S/c16-15(17)21-5-4-18-14(21)11-19-6-8-20(9-7-19)27(25,26)13-3-1-2-12(10-13)22(23)24/h1-5,10,15H,6-9,11H2
InChIKeyGRALECGRDSKUFJ-UHFFFAOYSA-N
MW401.40 g/mol
LogP1.69
Rot. Bonds6

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(3-nitrophenyl)sulfonylpiperazine

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(3-nitrophenyl)sulfonylpiperazine (PubChem CID 16577063) has the molecular formula C15H17F2N5O4S and a molecular weight of 401.40 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(3-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(3-nitrophenyl)sulfonylpiperazine
PubChem CID16577063
Molecular FormulaC15H17F2N5O4S
Molecular Weight401.40 g/mol
Exact Mass401.10
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(3-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(Cc3nccn3C(F)F)CC2)c1
InChIInChI=1S/C15H17F2N5O4S/c16-15(17)21-5-4-18-14(21)11-19-6-8-20(9-7-19)27(25,26)13-3-1-2-12(10-13)22(23)24/h1-5,10,15H,6-9,11H2
InChIKeyGRALECGRDSKUFJ-UHFFFAOYSA-N
XLogP1.69
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(3-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(3-nitrophenyl)sulfonylpiperazine (CID 16577063) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(3-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(3-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(3-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(Cc3nccn3C(F)F)CC2)c1.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(3-nitrophenyl)sulfonylpiperazine?
The InChIKey is GRALECGRDSKUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O4S/c16-15(17)21-5-4-18-14(21)11-19-6-8-20(9-7-19)27(25,26)13-3-1-2-12(10-13)22(23)24/h1-5,10,15H,6-9,11H2.
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(3-nitrophenyl)sulfonylpiperazine?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(3-nitrophenyl)sulfonylpiperazine has a molecular weight of 401.40 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(3-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 16577063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).