3-(methylsulfonylmethyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide

C21H28N4O3S — CID 86968837

IUPAC3-(methylsulfonylmethyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
SMILESCC(CN1CCN(c2ccccn2)CC1)NC(=O)c1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C21H28N4O3S/c1-17(15-24-10-12-25(13-11-24)20-8-3-4-9-22-20)23-21(26)19-7-5-6-18(14-19)16-29(2,27)28/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,23,26)
InChIKeyYDLXXOQARSEFSH-UHFFFAOYSA-N
MW416.55 g/mol
LogP1.57
Rot. Bonds7

About 3-(methylsulfonylmethyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide

3-(methylsulfonylmethyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide (PubChem CID 86968837) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
PubChem CID86968837
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name3-(methylsulfonylmethyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
SMILESCC(CN1CCN(c2ccccn2)CC1)NC(=O)c1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C21H28N4O3S/c1-17(15-24-10-12-25(13-11-24)20-8-3-4-9-22-20)23-21(26)19-7-5-6-18(14-19)16-29(2,27)28/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,23,26)
InChIKeyYDLXXOQARSEFSH-UHFFFAOYSA-N
XLogP1.57
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-3-methylsulfonyl-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 86968929
2-methylsulfonyl-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 86968871
(2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid
CID 23992745
3-ethyl-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 86968778
2-(2,6-dichlorophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]acetamide
CID 86968963
2-methyl-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 139008384
N-methyl-N-[2-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylcarbamoyl]phenyl]furan-2-carboxamide
CID 86969023
3-(methylsulfonylmethyl)-N-[phenyl(pyridin-2-yl)methyl]benzamide
CID 78811700
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(methylsulfonylmethyl)benzamide
CID 26126263
(E)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-3-quinolin-8-ylprop-2-enamide
CID 86968796
1-benzyl-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrrolidine-2-carboxamide
CID 86968889
N-butan-2-yl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)pyridine-4-carboxamide
CID 109079999

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
The IUPAC name of 3-(methylsulfonylmethyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide (CID 86968837) is 3-(methylsulfonylmethyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide.
What is the SMILES notation for 3-(methylsulfonylmethyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
The canonical SMILES for 3-(methylsulfonylmethyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide is CC(CN1CCN(c2ccccn2)CC1)NC(=O)c1cccc(CS(C)(=O)=O)c1.
What is the InChIKey of 3-(methylsulfonylmethyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
The InChIKey is YDLXXOQARSEFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-17(15-24-10-12-25(13-11-24)20-8-3-4-9-22-20)23-21(26)19-7-5-6-18(14-19)16-29(2,27)28/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,23,26).
What are the key properties of 3-(methylsulfonylmethyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
3-(methylsulfonylmethyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide has a molecular weight of 416.55 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide is sourced from PubChem (CID 86968837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).