N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

C21H31N3O4S — CID 108560662

IUPACN-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(=O)C3CC(=O)N(C(C)C)C3)CC2)c(C)c1
InChIInChI=1S/C21H31N3O4S/c1-14(2)24-13-17(12-20(24)25)21(26)22-18-7-9-23(10-8-18)29(27,28)19-6-5-15(3)11-16(19)4/h5-6,11,14,17-18H,7-10,12-13H2,1-4H3,(H,22,26)
InChIKeyXHUOUOLWDPJUPW-UHFFFAOYSA-N
MW421.56 g/mol
LogP1.83
Rot. Bonds5

About N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 108560662) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID108560662
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC NameN-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(=O)C3CC(=O)N(C(C)C)C3)CC2)c(C)c1
InChIInChI=1S/C21H31N3O4S/c1-14(2)24-13-17(12-20(24)25)21(26)22-18-7-9-23(10-8-18)29(27,28)19-6-5-15(3)11-16(19)4/h5-6,11,14,17-18H,7-10,12-13H2,1-4H3,(H,22,26)
InChIKeyXHUOUOLWDPJUPW-UHFFFAOYSA-N
XLogP1.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethylphenyl)sulfonyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 47052070
N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-4-methylbenzamide
CID 108559242
2-chloro-N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 108559899
1-(2,4-dimethylphenyl)sulfonyl-N-(3-methylcyclohexyl)piperidine-4-carboxamide
CID 46574021
N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-3,4-dimethylbenzamide
CID 108562672
N-(2,5-dimethylphenyl)sulfonyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 47052058
N-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide
CID 108559576
(2R)-2-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbutanoic acid
CID 119369656
N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-(4-hydroxyphenoxy)propanamide
CID 108560042
N-(2-adamantyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 78799184
N-(dicyclopropylmethyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 24620701
N-[1-(2-chlorobenzoyl)piperidin-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108552516

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (CID 108560662) is N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(NC(=O)C3CC(=O)N(C(C)C)C3)CC2)c(C)c1.
What is the InChIKey of N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is XHUOUOLWDPJUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-14(2)24-13-17(12-20(24)25)21(26)22-18-7-9-23(10-8-18)29(27,28)19-6-5-15(3)11-16(19)4/h5-6,11,14,17-18H,7-10,12-13H2,1-4H3,(H,22,26).
What are the key properties of N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 108560662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).