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

C14H21FN2O3S — CID 120725545

IUPAC1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2,3-dimethylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCNC(C)C2C)c(C)c1F
InChIInChI=1S/C14H21FN2O3S/c1-9-13(6-5-12(20-4)14(9)15)21(18,19)17-8-7-16-10(2)11(17)3/h5-6,10-11,16H,7-8H2,1-4H3
InChIKeyJGJWPYLCLBCLFD-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.51
Rot. Bonds3

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

1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2,3-dimethylpiperazine (PubChem CID 120725545) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2,3-dimethylpiperazine.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2,3-dimethylpiperazine
PubChem CID120725545
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2,3-dimethylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCNC(C)C2C)c(C)c1F
InChIInChI=1S/C14H21FN2O3S/c1-9-13(6-5-12(20-4)14(9)15)21(18,19)17-8-7-16-10(2)11(17)3/h5-6,10-11,16H,7-8H2,1-4H3
InChIKeyJGJWPYLCLBCLFD-UHFFFAOYSA-N
XLogP1.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-3-methylpiperazine
CID 120710416
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725829
1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120726122
1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725803
(3R)-1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpyrrolidin-3-amine
CID 120706863
1-(2,4-dimethylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725689
[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 120711647
2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride
CID 120725343
1-(2,5-difluorophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725989
methyl 2-(2,3-dimethylpiperazin-1-yl)sulfonyl-5-methylbenzoate
CID 120725425
1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725790
1-(2,4-dichlorophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725527

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2,3-dimethylpiperazine?
The IUPAC name of 1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2,3-dimethylpiperazine (CID 120725545) is 1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2,3-dimethylpiperazine.
What is the SMILES notation for 1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2,3-dimethylpiperazine?
The canonical SMILES for 1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2,3-dimethylpiperazine is COc1ccc(S(=O)(=O)N2CCNC(C)C2C)c(C)c1F.
What is the InChIKey of 1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2,3-dimethylpiperazine?
The InChIKey is JGJWPYLCLBCLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-9-13(6-5-12(20-4)14(9)15)21(18,19)17-8-7-16-10(2)11(17)3/h5-6,10-11,16H,7-8H2,1-4H3.
What are the key properties of 1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2,3-dimethylpiperazine?
1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2,3-dimethylpiperazine has a molecular weight of 316.40 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2,3-dimethylpiperazine is sourced from PubChem (CID 120725545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).