1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine

C17H27NO4S — CID 171593389

IUPAC1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(CC(C)C)CC2)cc1OC
InChIInChI=1S/C17H27NO4S/c1-13(2)11-14-7-9-18(10-8-14)23(19,20)15-5-6-16(21-3)17(12-15)22-4/h5-6,12-14H,7-11H2,1-4H3
InChIKeyXBTHUEMTGDAHAW-UHFFFAOYSA-N
MW341.47 g/mol
LogP3.15
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine

1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine (PubChem CID 171593389) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine
PubChem CID171593389
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(CC(C)C)CC2)cc1OC
InChIInChI=1S/C17H27NO4S/c1-13(2)11-14-7-9-18(10-8-14)23(19,20)15-5-6-16(21-3)17(12-15)22-4/h5-6,12-14H,7-11H2,1-4H3
InChIKeyXBTHUEMTGDAHAW-UHFFFAOYSA-N
XLogP3.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979838
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585253
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 51260705
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-methylbutylsulfonyl)piperazine
CID 56549188
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 19684649
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperidine
CID 55476665
1-(cyclohexylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17468522
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 6952496
1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
CID 108781072
(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031397
1-(3,4-dimethoxyphenyl)sulfonyl-4-(triazol-2-yl)piperidine
CID 121165181
1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 90584724

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine (CID 171593389) is 1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine is COc1ccc(S(=O)(=O)N2CCC(CC(C)C)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine?
The InChIKey is XBTHUEMTGDAHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-13(2)11-14-7-9-18(10-8-14)23(19,20)15-5-6-16(21-3)17(12-15)22-4/h5-6,12-14H,7-11H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine?
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine has a molecular weight of 341.47 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine is sourced from PubChem (CID 171593389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).