4-(2,5-dimethylphenyl)-N-(1-methylsulfonylpiperidin-3-yl)-4-oxobutanamide

C18H26N2O4S — CID 47909955

IUPAC4-(2,5-dimethylphenyl)-N-(1-methylsulfonylpiperidin-3-yl)-4-oxobutanamide
SMILESCc1ccc(C)c(C(=O)CCC(=O)NC2CCCN(S(C)(=O)=O)C2)c1
InChIInChI=1S/C18H26N2O4S/c1-13-6-7-14(2)16(11-13)17(21)8-9-18(22)19-15-5-4-10-20(12-15)25(3,23)24/h6-7,11,15H,4-5,8-10,12H2,1-3H3,(H,19,22)
InChIKeyYDIHXWHUIDVQPD-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.81
Rot. Bonds6

About 4-(2,5-dimethylphenyl)-N-(1-methylsulfonylpiperidin-3-yl)-4-oxobutanamide

4-(2,5-dimethylphenyl)-N-(1-methylsulfonylpiperidin-3-yl)-4-oxobutanamide (PubChem CID 47909955) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-N-(1-methylsulfonylpiperidin-3-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-N-(1-methylsulfonylpiperidin-3-yl)-4-oxobutanamide
PubChem CID47909955
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name4-(2,5-dimethylphenyl)-N-(1-methylsulfonylpiperidin-3-yl)-4-oxobutanamide
SMILESCc1ccc(C)c(C(=O)CCC(=O)NC2CCCN(S(C)(=O)=O)C2)c1
InChIInChI=1S/C18H26N2O4S/c1-13-6-7-14(2)16(11-13)17(21)8-9-18(22)19-15-5-4-10-20(12-15)25(3,23)24/h6-7,11,15H,4-5,8-10,12H2,1-3H3,(H,19,22)
InChIKeyYDIHXWHUIDVQPD-UHFFFAOYSA-N
XLogP1.81
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910179
N-(1-benzylpyrrolidin-3-yl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 55378288
1-(2,5-dimethylphenyl)-4-[3-(methylamino)piperidin-1-yl]butane-1,4-dione
CID 119490854
1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779137
2,3-dimethyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910133
2-methoxy-N-(1-methylsulfonylpiperidin-3-yl)acetamide
CID 47403795
[2-(cyclopentylamino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212906
4-(2,5-dimethylphenyl)-4-oxo-N-[1-[(3S)-2-oxooxolan-3-yl]piperidin-4-yl]butanamide
CID 97069729
4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid
CID 119182615
3-(2-chloro-4-fluorophenoxy)-N-(1-methylsulfonylpiperidin-3-yl)propanamide
CID 47910340
2-(4-ethoxyphenoxy)-N-(1-methylsulfonylpiperidin-3-yl)acetamide
CID 47909972
4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 9415015

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-N-(1-methylsulfonylpiperidin-3-yl)-4-oxobutanamide?
The IUPAC name of 4-(2,5-dimethylphenyl)-N-(1-methylsulfonylpiperidin-3-yl)-4-oxobutanamide (CID 47909955) is 4-(2,5-dimethylphenyl)-N-(1-methylsulfonylpiperidin-3-yl)-4-oxobutanamide.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-N-(1-methylsulfonylpiperidin-3-yl)-4-oxobutanamide?
The canonical SMILES for 4-(2,5-dimethylphenyl)-N-(1-methylsulfonylpiperidin-3-yl)-4-oxobutanamide is Cc1ccc(C)c(C(=O)CCC(=O)NC2CCCN(S(C)(=O)=O)C2)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-N-(1-methylsulfonylpiperidin-3-yl)-4-oxobutanamide?
The InChIKey is YDIHXWHUIDVQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-13-6-7-14(2)16(11-13)17(21)8-9-18(22)19-15-5-4-10-20(12-15)25(3,23)24/h6-7,11,15H,4-5,8-10,12H2,1-3H3,(H,19,22).
What are the key properties of 4-(2,5-dimethylphenyl)-N-(1-methylsulfonylpiperidin-3-yl)-4-oxobutanamide?
4-(2,5-dimethylphenyl)-N-(1-methylsulfonylpiperidin-3-yl)-4-oxobutanamide has a molecular weight of 366.48 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-N-(1-methylsulfonylpiperidin-3-yl)-4-oxobutanamide is sourced from PubChem (CID 47909955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).