1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine

C12H16FN3O4S — CID 120708067

IUPAC1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine
SMILESCc1c(F)cc(S(=O)(=O)N2CCNCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O4S/c1-8-7-14-3-4-15(8)21(19,20)10-5-11(13)9(2)12(6-10)16(17)18/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyVBNSUIAILRUDSR-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.02
Rot. Bonds3

About 1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine

1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine (PubChem CID 120708067) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine.

Molecular Properties

Compound Name1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine
PubChem CID120708067
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine
SMILESCc1c(F)cc(S(=O)(=O)N2CCNCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O4S/c1-8-7-14-3-4-15(8)21(19,20)10-5-11(13)9(2)12(6-10)16(17)18/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyVBNSUIAILRUDSR-UHFFFAOYSA-N
XLogP1.02
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.02
H-Bond Donors ≤ 51
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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Related Compounds

ethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride
CID 119969759
1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 120706977
1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine
CID 119969695
(2S)-1-(3,5-difluorophenyl)sulfonyl-2-methylpiperazine
CID 82756368
(2R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperazine
CID 82755992
1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969694
(2R)-1-(3,5-difluorophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716849
2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 62672435
1-(3-chloro-4-fluorophenyl)sulfonyl-2-methylpiperazine
CID 62672089
(2R)-1-(3-bromo-4-fluorophenyl)sulfonyl-2-methylpiperazine
CID 120716934
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119970134
(2R)-1-(3,4-dimethylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716906

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine?
The IUPAC name of 1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine (CID 120708067) is 1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine.
What is the SMILES notation for 1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine?
The canonical SMILES for 1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine is Cc1c(F)cc(S(=O)(=O)N2CCNCC2C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine?
The InChIKey is VBNSUIAILRUDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c1-8-7-14-3-4-15(8)21(19,20)10-5-11(13)9(2)12(6-10)16(17)18/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine?
1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine has a molecular weight of 317.34 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine is sourced from PubChem (CID 120708067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).