azocan-1-yl-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone

C21H32N2O3S — CID 24687334

IUPACazocan-1-yl-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCCC3)CC2)cc1C
InChIInChI=1S/C21H32N2O3S/c1-17-8-9-20(16-18(17)2)27(25,26)23-14-10-19(11-15-23)21(24)22-12-6-4-3-5-7-13-22/h8-9,16,19H,3-7,10-15H2,1-2H3
InChIKeyIEQFVWNAIPDBJH-UHFFFAOYSA-N
MW392.57 g/mol
LogP3.50
Rot. Bonds3

About azocan-1-yl-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone

azocan-1-yl-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 24687334) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is azocan-1-yl-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID24687334
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Nameazocan-1-yl-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCCC3)CC2)cc1C
InChIInChI=1S/C21H32N2O3S/c1-17-8-9-20(16-18(17)2)27(25,26)23-14-10-19(11-15-23)21(24)22-12-6-4-3-5-7-13-22/h8-9,16,19H,3-7,10-15H2,1-2H3
InChIKeyIEQFVWNAIPDBJH-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 717239
N-ethyl-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 3161026
Cyclohexyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 3874660
3,3-Dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-N-propylbenzenesulfonamide
CID 653436
1-[3-[4-(2-Methylpropylsulfamoyl)phenyl]propanoyl]piperidine-4-carboxamide
CID 1287856
1-[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 4042358
1-[4-(4-Cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one
CID 9298567
(3,5-Dimethylpiperidin-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 17461622
1-(3,4-dimethylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
CID 24819910
N-[3-(azocan-1-yl)-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 24979256
N-cycloheptyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26516412

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of azocan-1-yl-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone (CID 24687334) is azocan-1-yl-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for azocan-1-yl-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for azocan-1-yl-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCCC3)CC2)cc1C.
What is the InChIKey of azocan-1-yl-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is IEQFVWNAIPDBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-17-8-9-20(16-18(17)2)27(25,26)23-14-10-19(11-15-23)21(24)22-12-6-4-3-5-7-13-22/h8-9,16,19H,3-7,10-15H2,1-2H3.
What are the key properties of azocan-1-yl-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone?
azocan-1-yl-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 392.57 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 24687334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).