(3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine

C14H22N2O4S — CID 104976424

IUPAC(3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN[C@@H](C)C2)cc1OC
InChIInChI=1S/C14H22N2O4S/c1-10-7-12(19-3)13(20-4)8-14(10)21(17,18)16-6-5-15-11(2)9-16/h7-8,11,15H,5-6,9H2,1-4H3/t11-/m0/s1
InChIKeyXSXPPIOXCZKEAD-NSHDSACASA-N
MW314.41 g/mol
LogP0.99
Rot. Bonds4

About (3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine

(3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine (PubChem CID 104976424) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is (3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine
PubChem CID104976424
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name(3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN[C@@H](C)C2)cc1OC
InChIInChI=1S/C14H22N2O4S/c1-10-7-12(19-3)13(20-4)8-14(10)21(17,18)16-6-5-15-11(2)9-16/h7-8,11,15H,5-6,9H2,1-4H3/t11-/m0/s1
InChIKeyXSXPPIOXCZKEAD-NSHDSACASA-N
XLogP0.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxy-2-methylphenyl)sulfonyl-3-methylpiperazine
CID 119981951
1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine
CID 65449942
1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-3-methylpiperazine
CID 120710416
(3R)-1-(4,5-dimethoxy-2-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962598
1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963342
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982158
methyl 3-methyl-4-(3-methylpiperazin-1-yl)sulfonylbenzoate
CID 119982237
1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982192
1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120710377
1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-3-yl]azepane
CID 86900555
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449938
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981861

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine?
The IUPAC name of (3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine (CID 104976424) is (3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine.
What is the SMILES notation for (3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine?
The canonical SMILES for (3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine is COc1cc(C)c(S(=O)(=O)N2CCN[C@@H](C)C2)cc1OC.
What is the InChIKey of (3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine?
The InChIKey is XSXPPIOXCZKEAD-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-10-7-12(19-3)13(20-4)8-14(10)21(17,18)16-6-5-15-11(2)9-16/h7-8,11,15H,5-6,9H2,1-4H3/t11-/m0/s1.
What are the key properties of (3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine?
(3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine has a molecular weight of 314.41 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine is sourced from PubChem (CID 104976424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).