azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone

C21H32N2O3S — CID 27658984

IUPACazepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c(C)c1
InChIInChI=1S/C21H32N2O3S/c1-16-14-17(2)20(18(3)15-16)27(25,26)23-12-8-19(9-13-23)21(24)22-10-6-4-5-7-11-22/h14-15,19H,4-13H2,1-3H3
InChIKeyRIUAUXKLIMWVNZ-UHFFFAOYSA-N
MW392.57 g/mol
LogP3.42
Rot. Bonds3

About azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone

azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 27658984) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID27658984
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Nameazepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c(C)c1
InChIInChI=1S/C21H32N2O3S/c1-16-14-17(2)20(18(3)15-16)27(25,26)23-12-8-19(9-13-23)21(24)22-10-6-4-5-7-11-22/h14-15,19H,4-13H2,1-3H3
InChIKeyRIUAUXKLIMWVNZ-UHFFFAOYSA-N
XLogP3.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 55385197
N-cyclohexyl-N-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 55587647
N-[4-(pyrrolidine-1-carbonyl)phenyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 24655369
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 4806788
[1-(4-chloro-3-methylphenyl)sulfonylpiperidin-4-yl]-piperidin-1-ylmethanone
CID 113003064
(4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 24667244
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 26068581
cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110797136
2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55455339
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 26699022
1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
CID 119415387
N-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 49458647

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone (CID 27658984) is azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone is Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c(C)c1.
What is the InChIKey of azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is RIUAUXKLIMWVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-16-14-17(2)20(18(3)15-16)27(25,26)23-12-8-19(9-13-23)21(24)22-10-6-4-5-7-11-22/h14-15,19H,4-13H2,1-3H3.
What are the key properties of azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone?
azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 392.57 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 27658984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).