2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide

C17H23N3O3S — CID 8787857

IUPAC2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C17H23N3O3S/c1-4-7-18-17(21)13-19-8-10-20(11-9-19)24(22,23)16-6-5-14(2)12-15(16)3/h1,5-6,12H,7-11,13H2,2-3H3,(H,18,21)
InChIKeyCOGUGITUDRPVTR-UHFFFAOYSA-N
MW349.46 g/mol
LogP0.36
Rot. Bonds5

About 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide

2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide (PubChem CID 8787857) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide
PubChem CID8787857
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C17H23N3O3S/c1-4-7-18-17(21)13-19-8-10-20(11-9-19)24(22,23)16-6-5-14(2)12-15(16)3/h1,5-6,12H,7-11,13H2,2-3H3,(H,18,21)
InChIKeyCOGUGITUDRPVTR-UHFFFAOYSA-N
XLogP0.36
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-difluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 24680053
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8730834
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 8730839
N-(4-bromophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 1178330
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8730679
N-(2-cyanophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8730774
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide
CID 8688477
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 8730879
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 24679982
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-methylacetamide
CID 36849344
N-cyclopropyl-2-[4-[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]acetamide
CID 55389831
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-methyl-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 8787803

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide (CID 8787857) is 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1.
What is the InChIKey of 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide?
The InChIKey is COGUGITUDRPVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-4-7-18-17(21)13-19-8-10-20(11-9-19)24(22,23)16-6-5-14(2)12-15(16)3/h1,5-6,12H,7-11,13H2,2-3H3,(H,18,21).
What are the key properties of 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide?
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide has a molecular weight of 349.46 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 8787857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).