1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine

C13H18FN3O5S — CID 120726038

IUPAC1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
SMILESCOc1c(F)cc(S(=O)(=O)N2CCNC(C)C2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O5S/c1-8-9(2)16(5-4-15-8)23(20,21)10-6-11(14)13(22-3)12(7-10)17(18)19/h6-9,15H,4-5H2,1-3H3
InChIKeyCBYPZTMCHNBSPY-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.11
Rot. Bonds4

About 1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine

1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine (PubChem CID 120726038) has the molecular formula C13H18FN3O5S and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
PubChem CID120726038
Molecular FormulaC13H18FN3O5S
Molecular Weight347.37 g/mol
Exact Mass347.10
IUPAC Name1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
SMILESCOc1c(F)cc(S(=O)(=O)N2CCNC(C)C2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O5S/c1-8-9(2)16(5-4-15-8)23(20,21)10-6-11(14)13(22-3)12(7-10)17(18)19/h6-9,15H,4-5H2,1-3H3
InChIKeyCBYPZTMCHNBSPY-UHFFFAOYSA-N
XLogP1.11
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.11
H-Bond Donors ≤ 51
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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Related Compounds

1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725790
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726084
1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725624
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725829
1-(3,5-dichlorophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726080
1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 120708067
1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120706561
(3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104976522
1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725892
2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride
CID 120725343
3-fluoro-4-methoxy-N-(3-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide;hydrochloride
CID 120725233
1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120726122

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine?
The IUPAC name of 1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine (CID 120726038) is 1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine.
What is the SMILES notation for 1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine?
The canonical SMILES for 1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine is COc1c(F)cc(S(=O)(=O)N2CCNC(C)C2C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine?
The InChIKey is CBYPZTMCHNBSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O5S/c1-8-9(2)16(5-4-15-8)23(20,21)10-6-11(14)13(22-3)12(7-10)17(18)19/h6-9,15H,4-5H2,1-3H3.
What are the key properties of 1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine?
1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine has a molecular weight of 347.37 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine is sourced from PubChem (CID 120726038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).