azocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone

C22H34N2O3S — CID 55382126

IUPACazocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
SMILESCc1cc(C(=O)N2CCCCCCC2)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C22H34N2O3S/c1-17-9-13-24(14-10-17)28(26,27)21-16-20(15-18(2)19(21)3)22(25)23-11-7-5-4-6-8-12-23/h15-17H,4-14H2,1-3H3
InChIKeyAVIKPYHVENGTGF-UHFFFAOYSA-N
MW406.59 g/mol
LogP4.13
Rot. Bonds3

About azocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone

azocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone (PubChem CID 55382126) has the molecular formula C22H34N2O3S and a molecular weight of 406.59 g/mol. Its IUPAC name is azocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
PubChem CID55382126
Molecular FormulaC22H34N2O3S
Molecular Weight406.59 g/mol
Exact Mass406.23
IUPAC Nameazocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
SMILESCc1cc(C(=O)N2CCCCCCC2)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C22H34N2O3S/c1-17-9-13-24(14-10-17)28(26,27)21-16-20(15-18(2)19(21)3)22(25)23-11-7-5-4-6-8-12-23/h15-17H,4-14H2,1-3H3
InChIKeyAVIKPYHVENGTGF-UHFFFAOYSA-N
XLogP4.13
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.59
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 17466177
N,N,3,4-tetramethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 51218909
[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38575216
[5-(4-methylpiperidin-1-yl)sulfonylthiophen-3-yl]-piperidin-1-ylmethanone
CID 50777781
azepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone
CID 53105341
(2-amino-2-oxoethyl) 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 27577234
2,3-dimethyl-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47109363
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 55497897
N-(2-hydroxyethyl)-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 78816617
N-butan-2-yl-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 46521885
3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 55609512
3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-piperidin-3-ylbenzamide;hydrochloride
CID 119428202

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The IUPAC name of azocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone (CID 55382126) is azocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone.
What is the SMILES notation for azocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The canonical SMILES for azocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone is Cc1cc(C(=O)N2CCCCCCC2)cc(S(=O)(=O)N2CCC(C)CC2)c1C.
What is the InChIKey of azocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The InChIKey is AVIKPYHVENGTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3S/c1-17-9-13-24(14-10-17)28(26,27)21-16-20(15-18(2)19(21)3)22(25)23-11-7-5-4-6-8-12-23/h15-17H,4-14H2,1-3H3.
What are the key properties of azocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone?
azocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone has a molecular weight of 406.59 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone is sourced from PubChem (CID 55382126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).