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

C21H32N2O3S — CID 17466177

IUPAC[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCC(C)CC2)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C21H32N2O3S/c1-15-5-9-22(10-6-15)21(24)19-13-17(3)18(4)20(14-19)27(25,26)23-11-7-16(2)8-12-23/h13-16H,5-12H2,1-4H3
InChIKeyYVJULMKXUKBUIK-UHFFFAOYSA-N
MW392.57 g/mol
LogP3.60
Rot. Bonds3

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

[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 17466177) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is [3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID17466177
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCC(C)CC2)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C21H32N2O3S/c1-15-5-9-22(10-6-15)21(24)19-13-17(3)18(4)20(14-19)27(25,26)23-11-7-16(2)8-12-23/h13-16H,5-12H2,1-4H3
InChIKeyYVJULMKXUKBUIK-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 55382126
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
(2-amino-2-oxoethyl) 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 27577234
2,3-dimethyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65372321
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-pyridin-4-ylbenzamide
CID 27700270
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-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 28538953
3-[[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-2-methylpropanoic acid
CID 119236545
3,4-dimethyl-N-[3-(methylamino)propyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119433268

Frequently Asked Questions

What is the IUPAC name of [3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone (CID 17466177) is [3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone is Cc1cc(C(=O)N2CCC(C)CC2)cc(S(=O)(=O)N2CCC(C)CC2)c1C.
What is the InChIKey of [3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is YVJULMKXUKBUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-15-5-9-22(10-6-15)21(24)19-13-17(3)18(4)20(14-19)27(25,26)23-11-7-16(2)8-12-23/h13-16H,5-12H2,1-4H3.
What are the key properties of [3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone?
[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 392.57 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 17466177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).