3-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]sulfonylethyl]benzamide

C20H28N4O4S — CID 51596446

IUPAC3-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]sulfonylethyl]benzamide
SMILESCc1[nH]n(-c2cccc(C(=O)NCCS(=O)(=O)N3CCCC[C@@H]3C)c2)c(=O)c1C
InChIInChI=1S/C20H28N4O4S/c1-14-7-4-5-11-23(14)29(27,28)12-10-21-19(25)17-8-6-9-18(13-17)24-20(26)15(2)16(3)22-24/h6,8-9,13-14,22H,4-5,7,10-12H2,1-3H3,(H,21,25)/t14-/m0/s1
InChIKeyVHHJHZQDGMQWCQ-AWEZNQCLSA-N
MW420.54 g/mol
LogP1.72
Rot. Bonds6

About 3-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]sulfonylethyl]benzamide

3-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]sulfonylethyl]benzamide (PubChem CID 51596446) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 3-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]sulfonylethyl]benzamide.

Molecular Properties

Compound Name3-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]sulfonylethyl]benzamide
PubChem CID51596446
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name3-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]sulfonylethyl]benzamide
SMILESCc1[nH]n(-c2cccc(C(=O)NCCS(=O)(=O)N3CCCC[C@@H]3C)c2)c(=O)c1C
InChIInChI=1S/C20H28N4O4S/c1-14-7-4-5-11-23(14)29(27,28)12-10-21-19(25)17-8-6-9-18(13-17)24-20(26)15(2)16(3)22-24/h6,8-9,13-14,22H,4-5,7,10-12H2,1-3H3,(H,21,25)/t14-/m0/s1
InChIKeyVHHJHZQDGMQWCQ-AWEZNQCLSA-N
XLogP1.72
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]sulfonylethyl]benzamide?
The IUPAC name of 3-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]sulfonylethyl]benzamide (CID 51596446) is 3-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]sulfonylethyl]benzamide.
What is the SMILES notation for 3-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]sulfonylethyl]benzamide?
The canonical SMILES for 3-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]sulfonylethyl]benzamide is Cc1[nH]n(-c2cccc(C(=O)NCCS(=O)(=O)N3CCCC[C@@H]3C)c2)c(=O)c1C.
What is the InChIKey of 3-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]sulfonylethyl]benzamide?
The InChIKey is VHHJHZQDGMQWCQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-14-7-4-5-11-23(14)29(27,28)12-10-21-19(25)17-8-6-9-18(13-17)24-20(26)15(2)16(3)22-24/h6,8-9,13-14,22H,4-5,7,10-12H2,1-3H3,(H,21,25)/t14-/m0/s1.
What are the key properties of 3-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]sulfonylethyl]benzamide?
3-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]sulfonylethyl]benzamide has a molecular weight of 420.54 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]sulfonylethyl]benzamide is sourced from PubChem (CID 51596446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).