3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(oxolan-2-yl)ethyl]benzamide

C21H32N2O4S — CID 55609512

IUPAC3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(oxolan-2-yl)ethyl]benzamide
SMILESCc1cc(C(=O)NC(C)C2CCCO2)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C21H32N2O4S/c1-14-7-9-23(10-8-14)28(25,26)20-13-18(12-15(2)16(20)3)21(24)22-17(4)19-6-5-11-27-19/h12-14,17,19H,5-11H2,1-4H3,(H,22,24)
InChIKeyVNUMEICYKJNKBU-UHFFFAOYSA-N
MW408.56 g/mol
LogP3.02
Rot. Bonds5

About 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(oxolan-2-yl)ethyl]benzamide

3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(oxolan-2-yl)ethyl]benzamide (PubChem CID 55609512) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(oxolan-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(oxolan-2-yl)ethyl]benzamide
PubChem CID55609512
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC Name3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(oxolan-2-yl)ethyl]benzamide
SMILESCc1cc(C(=O)NC(C)C2CCCO2)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C21H32N2O4S/c1-14-7-9-23(10-8-14)28(25,26)20-13-18(12-15(2)16(20)3)21(24)22-17(4)19-6-5-11-27-19/h12-14,17,19H,5-11H2,1-4H3,(H,22,24)
InChIKeyVNUMEICYKJNKBU-UHFFFAOYSA-N
XLogP3.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 46521885
[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 17466177
3-[[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-2-methylpropanoic acid
CID 119236545
azocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 55382126
N-(2-hydroxyethyl)-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 78816617
3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 32624621
3,5-dimethyl-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]benzamide
CID 27233431
4-chloro-3-methylsulfonyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]benzamide
CID 35230890
2-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
CID 65371905
N-[1-(3-acetamidophenyl)ethyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 46598587
3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 28538953
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 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(oxolan-2-yl)ethyl]benzamide?
The IUPAC name of 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(oxolan-2-yl)ethyl]benzamide (CID 55609512) is 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(oxolan-2-yl)ethyl]benzamide.
What is the SMILES notation for 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(oxolan-2-yl)ethyl]benzamide?
The canonical SMILES for 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(oxolan-2-yl)ethyl]benzamide is Cc1cc(C(=O)NC(C)C2CCCO2)cc(S(=O)(=O)N2CCC(C)CC2)c1C.
What is the InChIKey of 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(oxolan-2-yl)ethyl]benzamide?
The InChIKey is VNUMEICYKJNKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-14-7-9-23(10-8-14)28(25,26)20-13-18(12-15(2)16(20)3)21(24)22-17(4)19-6-5-11-27-19/h12-14,17,19H,5-11H2,1-4H3,(H,22,24).
What are the key properties of 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(oxolan-2-yl)ethyl]benzamide?
3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(oxolan-2-yl)ethyl]benzamide has a molecular weight of 408.56 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(oxolan-2-yl)ethyl]benzamide is sourced from PubChem (CID 55609512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).