N-[3-methyl-4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]sulfonylphenyl]propanamide

C21H26N2O6S — CID 90629296

IUPACN-[3-methyl-4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]sulfonylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(Oc3cc(C)oc(=O)c3)CC2)c(C)c1
InChIInChI=1S/C21H26N2O6S/c1-4-20(24)22-16-5-6-19(14(2)11-16)30(26,27)23-9-7-17(8-10-23)29-18-12-15(3)28-21(25)13-18/h5-6,11-13,17H,4,7-10H2,1-3H3,(H,22,24)
InChIKeyLLELPTNPXYVLOE-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.84
Rot. Bonds6

About N-[3-methyl-4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]sulfonylphenyl]propanamide

N-[3-methyl-4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]sulfonylphenyl]propanamide (PubChem CID 90629296) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is N-[3-methyl-4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]sulfonylphenyl]propanamide.

Molecular Properties

Compound NameN-[3-methyl-4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]sulfonylphenyl]propanamide
PubChem CID90629296
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC NameN-[3-methyl-4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]sulfonylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(Oc3cc(C)oc(=O)c3)CC2)c(C)c1
InChIInChI=1S/C21H26N2O6S/c1-4-20(24)22-16-5-6-19(14(2)11-16)30(26,27)23-9-7-17(8-10-23)29-18-12-15(3)28-21(25)13-18/h5-6,11-13,17H,4,7-10H2,1-3H3,(H,22,24)
InChIKeyLLELPTNPXYVLOE-UHFFFAOYSA-N
XLogP2.84
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-3-methylphenyl]propanamide
CID 90639440
4-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629242
6-methyl-4-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypyran-2-one
CID 90629222
N-[4-[3-(2,5-dioxoimidazolidin-1-yl)pyrrolidin-1-yl]sulfonyl-3-methylphenyl]propanamide
CID 121160161
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide
CID 121191744
4-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629229
4-[1-(2-ethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628865
N-[3-methyl-4-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]propanamide
CID 71785159
N-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide
CID 90631046
6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one
CID 121155791
N-[3-methyl-4-[(1-propan-2-ylpiperidin-4-yl)methylsulfamoyl]phenyl]propanamide
CID 16887567

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]sulfonylphenyl]propanamide?
The IUPAC name of N-[3-methyl-4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]sulfonylphenyl]propanamide (CID 90629296) is N-[3-methyl-4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]sulfonylphenyl]propanamide.
What is the SMILES notation for N-[3-methyl-4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]sulfonylphenyl]propanamide?
The canonical SMILES for N-[3-methyl-4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]sulfonylphenyl]propanamide is CCC(=O)Nc1ccc(S(=O)(=O)N2CCC(Oc3cc(C)oc(=O)c3)CC2)c(C)c1.
What is the InChIKey of N-[3-methyl-4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]sulfonylphenyl]propanamide?
The InChIKey is LLELPTNPXYVLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-4-20(24)22-16-5-6-19(14(2)11-16)30(26,27)23-9-7-17(8-10-23)29-18-12-15(3)28-21(25)13-18/h5-6,11-13,17H,4,7-10H2,1-3H3,(H,22,24).
What are the key properties of N-[3-methyl-4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]sulfonylphenyl]propanamide?
N-[3-methyl-4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]sulfonylphenyl]propanamide has a molecular weight of 434.51 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]sulfonylphenyl]propanamide is sourced from PubChem (CID 90629296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).