N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(oxan-4-yl)propanamide

C21H32N2O4S — CID 91906138

IUPACN-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(oxan-4-yl)propanamide
SMILESCCC(=O)N(C1CCOCC1)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C21H32N2O4S/c1-4-21(24)23(19-9-13-27-14-10-19)18-7-11-22(12-8-18)28(25,26)20-6-5-16(2)17(3)15-20/h5-6,15,18-19H,4,7-14H2,1-3H3
InChIKeyISDLYEGABZLRLA-UHFFFAOYSA-N
MW408.56 g/mol
LogP2.87
Rot. Bonds5

About N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(oxan-4-yl)propanamide

N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(oxan-4-yl)propanamide (PubChem CID 91906138) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(oxan-4-yl)propanamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(oxan-4-yl)propanamide
PubChem CID91906138
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC NameN-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(oxan-4-yl)propanamide
SMILESCCC(=O)N(C1CCOCC1)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C21H32N2O4S/c1-4-21(24)23(19-9-13-27-14-10-19)18-7-11-22(12-8-18)28(25,26)20-6-5-16(2)17(3)15-20/h5-6,15,18-19H,4,7-14H2,1-3H3
InChIKeyISDLYEGABZLRLA-UHFFFAOYSA-N
XLogP2.87
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(oxan-4-yl)propanamide?
The IUPAC name of N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(oxan-4-yl)propanamide (CID 91906138) is N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(oxan-4-yl)propanamide.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(oxan-4-yl)propanamide?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(oxan-4-yl)propanamide is CCC(=O)N(C1CCOCC1)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(oxan-4-yl)propanamide?
The InChIKey is ISDLYEGABZLRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-4-21(24)23(19-9-13-27-14-10-19)18-7-11-22(12-8-18)28(25,26)20-6-5-16(2)17(3)15-20/h5-6,15,18-19H,4,7-14H2,1-3H3.
What are the key properties of N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(oxan-4-yl)propanamide?
N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(oxan-4-yl)propanamide has a molecular weight of 408.56 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-N-(oxan-4-yl)propanamide is sourced from PubChem (CID 91906138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).