N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide

C20H27N5O3S — CID 166419172

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide
SMILESC#CCCC1(CCNC(=O)CS(=O)(=O)N2CCN(c3cccc(C)c3)CC2)N=N1
InChIInChI=1S/C20H27N5O3S/c1-3-4-8-20(22-23-20)9-10-21-19(26)16-29(27,28)25-13-11-24(12-14-25)18-7-5-6-17(2)15-18/h1,5-7,15H,4,8-14,16H2,2H3,(H,21,26)
InChIKeyCMASYUGTYVYFMH-UHFFFAOYSA-N
MW417.54 g/mol
LogP1.53
Rot. Bonds9

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide (PubChem CID 166419172) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide
PubChem CID166419172
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide
SMILESC#CCCC1(CCNC(=O)CS(=O)(=O)N2CCN(c3cccc(C)c3)CC2)N=N1
InChIInChI=1S/C20H27N5O3S/c1-3-4-8-20(22-23-20)9-10-21-19(26)16-29(27,28)25-13-11-24(12-14-25)18-7-5-6-17(2)15-18/h1,5-7,15H,4,8-14,16H2,2H3,(H,21,26)
InChIKeyCMASYUGTYVYFMH-UHFFFAOYSA-N
XLogP1.53
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-2-methylpropyl)-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide;dihydrochloride
CID 119997889
2-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119533705
N-[2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethyl]-2-phenoxyacetamide
CID 25285489
N-(1-amino-2-cyclopropylpropan-2-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide;dihydrochloride
CID 119572490
2-(3-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]acetamide
CID 7188820
2-(4-methoxyphenoxy)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethyl]acetamide
CID 25285504
N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]-4-phenylbutanamide
CID 42175850
N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]-2-phenoxyacetamide
CID 42175822
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone;dihydrochloride
CID 120657575
N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]-2-thiophen-2-ylacetamide
CID 42175849
2-benzylsulfanyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]acetamide
CID 42175839
2-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-N-(3-methylpiperidin-4-yl)acetamide;dihydrochloride
CID 120555368

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide (CID 166419172) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide is C#CCCC1(CCNC(=O)CS(=O)(=O)N2CCN(c3cccc(C)c3)CC2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide?
The InChIKey is CMASYUGTYVYFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-3-4-8-20(22-23-20)9-10-21-19(26)16-29(27,28)25-13-11-24(12-14-25)18-7-5-6-17(2)15-18/h1,5-7,15H,4,8-14,16H2,2H3,(H,21,26).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide has a molecular weight of 417.54 g/mol, XLogP of 1.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetamide is sourced from PubChem (CID 166419172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).