2,6-dimethyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylmorpholine

C18H29N3O3S2 — CID 46405709

IUPAC2,6-dimethyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylmorpholine
SMILESCSc1ccc(CN2CCN(S(=O)(=O)N3CC(C)OC(C)C3)CC2)cc1
InChIInChI=1S/C18H29N3O3S2/c1-15-12-21(13-16(2)24-15)26(22,23)20-10-8-19(9-11-20)14-17-4-6-18(25-3)7-5-17/h4-7,15-16H,8-14H2,1-3H3
InChIKeyQAFKAKSRTZZGDH-UHFFFAOYSA-N
MW399.58 g/mol
LogP1.88
Rot. Bonds5

About 2,6-dimethyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylmorpholine

2,6-dimethyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylmorpholine (PubChem CID 46405709) has the molecular formula C18H29N3O3S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 2,6-dimethyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylmorpholine.

Molecular Properties

Compound Name2,6-dimethyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylmorpholine
PubChem CID46405709
Molecular FormulaC18H29N3O3S2
Molecular Weight399.58 g/mol
Exact Mass399.17
IUPAC Name2,6-dimethyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylmorpholine
SMILESCSc1ccc(CN2CCN(S(=O)(=O)N3CC(C)OC(C)C3)CC2)cc1
InChIInChI=1S/C18H29N3O3S2/c1-15-12-21(13-16(2)24-15)26(22,23)20-10-8-19(9-11-20)14-17-4-6-18(25-3)7-5-17/h4-7,15-16H,8-14H2,1-3H3
InChIKeyQAFKAKSRTZZGDH-UHFFFAOYSA-N
XLogP1.88
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane
CID 18151864
1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 719602
2,6-dimethyl-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]morpholine
CID 2910746
3-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 55988324
3-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 42955973
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 51938857
4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 46405686
ethane;4-methyl-1-[(4-methylsulfanylphenyl)methyl]piperidine
CID 145130487
4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 55512165
2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 55626202
2,6-dimethyl-4-(4-phenylpiperazin-1-yl)sulfonylmorpholine
CID 51330482
1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-methylpropan-2-amine
CID 120847809

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylmorpholine?
The IUPAC name of 2,6-dimethyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylmorpholine (CID 46405709) is 2,6-dimethyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylmorpholine.
What is the SMILES notation for 2,6-dimethyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylmorpholine?
The canonical SMILES for 2,6-dimethyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylmorpholine is CSc1ccc(CN2CCN(S(=O)(=O)N3CC(C)OC(C)C3)CC2)cc1.
What is the InChIKey of 2,6-dimethyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylmorpholine?
The InChIKey is QAFKAKSRTZZGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S2/c1-15-12-21(13-16(2)24-15)26(22,23)20-10-8-19(9-11-20)14-17-4-6-18(25-3)7-5-17/h4-7,15-16H,8-14H2,1-3H3.
What are the key properties of 2,6-dimethyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylmorpholine?
2,6-dimethyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylmorpholine has a molecular weight of 399.58 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylmorpholine is sourced from PubChem (CID 46405709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).