[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone

C17H16F2N4O5S — CID 46637228

IUPAC[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C17H16F2N4O5S/c1-11-14(9-13(10-20-11)23(25)26)17(24)21-4-6-22(7-5-21)29(27,28)16-3-2-12(18)8-15(16)19/h2-3,8-10H,4-7H2,1H3
InChIKeyBVFGWGGJRCXWGR-UHFFFAOYSA-N
MW426.40 g/mol
LogP1.72
Rot. Bonds4

About [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone

[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone (PubChem CID 46637228) has the molecular formula C17H16F2N4O5S and a molecular weight of 426.40 g/mol. Its IUPAC name is [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
PubChem CID46637228
Molecular FormulaC17H16F2N4O5S
Molecular Weight426.40 g/mol
Exact Mass426.08
IUPAC Name[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C17H16F2N4O5S/c1-11-14(9-13(10-20-11)23(25)26)17(24)21-4-6-22(7-5-21)29(27,28)16-3-2-12(18)8-15(16)19/h2-3,8-10H,4-7H2,1H3
InChIKeyBVFGWGGJRCXWGR-UHFFFAOYSA-N
XLogP1.72
TPSA113.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone?
The IUPAC name of [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone (CID 46637228) is [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone.
What is the SMILES notation for [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone?
The canonical SMILES for [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone is Cc1ncc([N+](=O)[O-])cc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone?
The InChIKey is BVFGWGGJRCXWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O5S/c1-11-14(9-13(10-20-11)23(25)26)17(24)21-4-6-22(7-5-21)29(27,28)16-3-2-12(18)8-15(16)19/h2-3,8-10H,4-7H2,1H3.
What are the key properties of [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone?
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone has a molecular weight of 426.40 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone is sourced from PubChem (CID 46637228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).