2-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide

C21H34N4O3S — CID 46397211

IUPAC2-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
SMILESCc1cccc(S(=O)(=O)N2CCCC(CC(=O)NCCN3CCN(C)CC3)C2)c1
InChIInChI=1S/C21H34N4O3S/c1-18-5-3-7-20(15-18)29(27,28)25-9-4-6-19(17-25)16-21(26)22-8-10-24-13-11-23(2)12-14-24/h3,5,7,15,19H,4,6,8-14,16-17H2,1-2H3,(H,22,26)
InChIKeyFHJOGWKVXWOSNL-UHFFFAOYSA-N
MW422.60 g/mol
LogP1.15
Rot. Bonds7

About 2-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide

2-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide (PubChem CID 46397211) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is 2-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
PubChem CID46397211
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC Name2-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
SMILESCc1cccc(S(=O)(=O)N2CCCC(CC(=O)NCCN3CCN(C)CC3)C2)c1
InChIInChI=1S/C21H34N4O3S/c1-18-5-3-7-20(15-18)29(27,28)25-9-4-6-19(17-25)16-21(26)22-8-10-24-13-11-23(2)12-14-24/h3,5,7,15,19H,4,6,8-14,16-17H2,1-2H3,(H,22,26)
InChIKeyFHJOGWKVXWOSNL-UHFFFAOYSA-N
XLogP1.15
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 80675902
N-[[1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]propan-2-amine
CID 63241431
2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 50767882
3-[(1-methylimidazol-2-yl)methyl]-1-(3-methylphenyl)sulfonylpiperidine
CID 154796219
3-(ethoxymethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 110418161
[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
2-[1-(benzenesulfonyl)piperidin-3-yl]-N-piperidin-1-ylacetamide
CID 24962602
2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid
CID 53211439
2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid
CID 64618229
2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 50768014
N-[4-(4-methylpiperazin-1-yl)butyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55656722

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide?
The IUPAC name of 2-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide (CID 46397211) is 2-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide is Cc1cccc(S(=O)(=O)N2CCCC(CC(=O)NCCN3CCN(C)CC3)C2)c1.
What is the InChIKey of 2-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide?
The InChIKey is FHJOGWKVXWOSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-18-5-3-7-20(15-18)29(27,28)25-9-4-6-19(17-25)16-21(26)22-8-10-24-13-11-23(2)12-14-24/h3,5,7,15,19H,4,6,8-14,16-17H2,1-2H3,(H,22,26).
What are the key properties of 2-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide?
2-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide has a molecular weight of 422.60 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide is sourced from PubChem (CID 46397211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).