3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-ethynylphenyl)benzamide

C21H21N3O4S — CID 18229319

IUPAC3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-ethynylphenyl)benzamide
SMILESC#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)c1
InChIInChI=1S/C21H21N3O4S/c1-3-17-6-4-8-19(14-17)22-21(26)18-7-5-9-20(15-18)29(27,28)24-12-10-23(11-13-24)16(2)25/h1,4-9,14-15H,10-13H2,2H3,(H,22,26)
InChIKeyUHPVQNXKOXTISJ-UHFFFAOYSA-N
MW411.48 g/mol
LogP1.77
Rot. Bonds4

About 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-ethynylphenyl)benzamide

3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-ethynylphenyl)benzamide (PubChem CID 18229319) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-ethynylphenyl)benzamide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-ethynylphenyl)benzamide
PubChem CID18229319
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-ethynylphenyl)benzamide
SMILESC#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)c1
InChIInChI=1S/C21H21N3O4S/c1-3-17-6-4-8-19(14-17)22-21(26)18-7-5-9-20(15-18)29(27,28)24-12-10-23(11-13-24)16(2)25/h1,4-9,14-15H,10-13H2,2H3,(H,22,26)
InChIKeyUHPVQNXKOXTISJ-UHFFFAOYSA-N
XLogP1.77
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.77
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

3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-chlorophenyl)benzamide
CID 19257247
N-(4-acetamidophenyl)-3-(4-acetylpiperazin-1-yl)sulfonylbenzamide
CID 19257265
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-methoxyphenyl)benzamide
CID 19257253
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-methylphenyl)benzamide
CID 19257226
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 30795599
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(dimethylsulfamoyl)phenyl]benzamide
CID 19257272
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26687870
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide
CID 26499246
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 4844842
N-(3-cyanophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 3876416
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-ethynylphenyl)benzamide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-ethynylphenyl)benzamide (CID 18229319) is 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-ethynylphenyl)benzamide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-ethynylphenyl)benzamide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-ethynylphenyl)benzamide is C#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)c1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-ethynylphenyl)benzamide?
The InChIKey is UHPVQNXKOXTISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-17-6-4-8-19(14-17)22-21(26)18-7-5-9-20(15-18)29(27,28)24-12-10-23(11-13-24)16(2)25/h1,4-9,14-15H,10-13H2,2H3,(H,22,26).
What are the key properties of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-ethynylphenyl)benzamide?
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-ethynylphenyl)benzamide has a molecular weight of 411.48 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-ethynylphenyl)benzamide is sourced from PubChem (CID 18229319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).