1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-3-yl]azepane

C20H32N2O4S — CID 86900555

IUPAC1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-3-yl]azepane
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCC(N3CCCCCC3)C2)cc1OC
InChIInChI=1S/C20H32N2O4S/c1-16-13-18(25-2)19(26-3)14-20(16)27(23,24)22-12-8-9-17(15-22)21-10-6-4-5-7-11-21/h13-14,17H,4-12,15H2,1-3H3
InChIKeyZAOWZAQCCNRVNM-UHFFFAOYSA-N
MW396.55 g/mol
LogP3.04
Rot. Bonds5

About 1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-3-yl]azepane

1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-3-yl]azepane (PubChem CID 86900555) has the molecular formula C20H32N2O4S and a molecular weight of 396.55 g/mol. Its IUPAC name is 1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-3-yl]azepane.

Molecular Properties

Compound Name1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-3-yl]azepane
PubChem CID86900555
Molecular FormulaC20H32N2O4S
Molecular Weight396.55 g/mol
Exact Mass396.21
IUPAC Name1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-3-yl]azepane
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCC(N3CCCCCC3)C2)cc1OC
InChIInChI=1S/C20H32N2O4S/c1-16-13-18(25-2)19(26-3)14-20(16)27(23,24)22-12-8-9-17(15-22)21-10-6-4-5-7-11-21/h13-14,17H,4-12,15H2,1-3H3
InChIKeyZAOWZAQCCNRVNM-UHFFFAOYSA-N
XLogP3.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-methylpiperidine
CID 3144185
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-3-amine
CID 119959644
(3R)-1-(4,5-dimethoxy-2-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962598
(3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine
CID 104976424
1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidine
CID 110757932
1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane
CID 86900577
1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428
1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963342
3-ethoxy-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 47958271
cyclopropyl-[(2R)-4-(4,5-dimethoxy-2-methylphenyl)sulfonylmorpholin-2-yl]methanone
CID 100762109
1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperidin-3-ol
CID 43502996

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-3-yl]azepane?
The IUPAC name of 1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-3-yl]azepane (CID 86900555) is 1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-3-yl]azepane.
What is the SMILES notation for 1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-3-yl]azepane?
The canonical SMILES for 1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-3-yl]azepane is COc1cc(C)c(S(=O)(=O)N2CCCC(N3CCCCCC3)C2)cc1OC.
What is the InChIKey of 1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-3-yl]azepane?
The InChIKey is ZAOWZAQCCNRVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4S/c1-16-13-18(25-2)19(26-3)14-20(16)27(23,24)22-12-8-9-17(15-22)21-10-6-4-5-7-11-21/h13-14,17H,4-12,15H2,1-3H3.
What are the key properties of 1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-3-yl]azepane?
1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-3-yl]azepane has a molecular weight of 396.55 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-3-yl]azepane is sourced from PubChem (CID 86900555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).