3-[[(R)-methylsulfinyl]methyl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]benzamide

C15H22N2O4S2 — CID 95305202

IUPAC3-[[(R)-methylsulfinyl]methyl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]benzamide
SMILESC[S@@](=O)Cc1cccc(C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)c1
InChIInChI=1S/C15H22N2O4S2/c1-22(19)11-12-5-3-6-13(9-12)15(18)16-14-7-4-8-17(10-14)23(2,20)21/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,16,18)/t14-,22+/m0/s1
InChIKeyMZWZTKIDXZYFGM-RCDICMHDSA-N
MW358.49 g/mol
LogP0.72
Rot. Bonds5

About 3-[[(R)-methylsulfinyl]methyl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]benzamide

3-[[(R)-methylsulfinyl]methyl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]benzamide (PubChem CID 95305202) has the molecular formula C15H22N2O4S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 3-[[(R)-methylsulfinyl]methyl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[[(R)-methylsulfinyl]methyl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]benzamide
PubChem CID95305202
Molecular FormulaC15H22N2O4S2
Molecular Weight358.49 g/mol
Exact Mass358.10
IUPAC Name3-[[(R)-methylsulfinyl]methyl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]benzamide
SMILESC[S@@](=O)Cc1cccc(C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)c1
InChIInChI=1S/C15H22N2O4S2/c1-22(19)11-12-5-3-6-13(9-12)15(18)16-14-7-4-8-17(10-14)23(2,20)21/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,16,18)/t14-,22+/m0/s1
InChIKeyMZWZTKIDXZYFGM-RCDICMHDSA-N
XLogP0.72
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid
CID 119182615
N-(1-methylsulfonylpiperidin-3-yl)-2-phenylmethoxypyridine-4-carboxamide
CID 47910567
4-methyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910179
N-(1-methylsulfonylpyrrolidin-3-yl)-3-(1,3-thiazol-4-yl)benzamide
CID 167989035
3-(3-hydroxy-3-methylbutyl)-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 70749711
2,3-dimethyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910133
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-(methylsulfinylmethyl)benzamide
CID 16613506
N-(1-methylsulfonylpiperidin-3-yl)thiadiazole-4-carboxamide
CID 47403736
5-bromo-N-(1-methylsulfonylpiperidin-3-yl)thiophene-2-carboxamide
CID 47909931
N-[2-(aminomethyl)cyclopentyl]-3-(methylsulfinylmethyl)benzamide;hydrochloride
CID 119601240
5-bromo-2-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47909698
2-imidazol-1-yl-N-[(3R)-1-methylsulfonylpiperidin-3-yl]pyridine-4-carboxamide
CID 94818852

Frequently Asked Questions

What is the IUPAC name of 3-[[(R)-methylsulfinyl]methyl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]benzamide?
The IUPAC name of 3-[[(R)-methylsulfinyl]methyl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]benzamide (CID 95305202) is 3-[[(R)-methylsulfinyl]methyl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]benzamide.
What is the SMILES notation for 3-[[(R)-methylsulfinyl]methyl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]benzamide?
The canonical SMILES for 3-[[(R)-methylsulfinyl]methyl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]benzamide is C[S@@](=O)Cc1cccc(C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)c1.
What is the InChIKey of 3-[[(R)-methylsulfinyl]methyl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]benzamide?
The InChIKey is MZWZTKIDXZYFGM-RCDICMHDSA-N. The full InChI is InChI=1S/C15H22N2O4S2/c1-22(19)11-12-5-3-6-13(9-12)15(18)16-14-7-4-8-17(10-14)23(2,20)21/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,16,18)/t14-,22+/m0/s1.
What are the key properties of 3-[[(R)-methylsulfinyl]methyl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]benzamide?
3-[[(R)-methylsulfinyl]methyl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]benzamide has a molecular weight of 358.49 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(R)-methylsulfinyl]methyl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]benzamide is sourced from PubChem (CID 95305202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).