1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine

C12H16FN3O4S — CID 115421798

IUPAC1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine
SMILESCc1cc(S(=O)(=O)N2CCN(C)CC2)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H16FN3O4S/c1-9-7-10(8-11(12(9)13)16(17)18)21(19,20)15-5-3-14(2)4-6-15/h7-8H,3-6H2,1-2H3
InChIKeySYTKYLIAWSPISR-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.98
Rot. Bonds3

About 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine

1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine (PubChem CID 115421798) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine
PubChem CID115421798
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine
SMILESCc1cc(S(=O)(=O)N2CCN(C)CC2)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H16FN3O4S/c1-9-7-10(8-11(12(9)13)16(17)18)21(19,20)15-5-3-14(2)4-6-15/h7-8H,3-6H2,1-2H3
InChIKeySYTKYLIAWSPISR-UHFFFAOYSA-N
XLogP0.98
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine?
The IUPAC name of 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine (CID 115421798) is 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine is Cc1cc(S(=O)(=O)N2CCN(C)CC2)cc([N+](=O)[O-])c1F.
What is the InChIKey of 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine?
The InChIKey is SYTKYLIAWSPISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c1-9-7-10(8-11(12(9)13)16(17)18)21(19,20)15-5-3-14(2)4-6-15/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine?
1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine has a molecular weight of 317.34 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine is sourced from PubChem (CID 115421798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).