3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide

C21H29N3O4S — CID 18108478

IUPAC3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCCC3=CCCCC3)c2)CC1
InChIInChI=1S/C21H29N3O4S/c1-17(25)23-12-14-24(15-13-23)29(27,28)20-9-5-8-19(16-20)21(26)22-11-10-18-6-3-2-4-7-18/h5-6,8-9,16H,2-4,7,10-15H2,1H3,(H,22,26)
InChIKeyMGJUOFCLLCIJNY-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.16
Rot. Bonds6

About 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide

3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide (PubChem CID 18108478) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide
PubChem CID18108478
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCCC3=CCCCC3)c2)CC1
InChIInChI=1S/C21H29N3O4S/c1-17(25)23-12-14-24(15-13-23)29(27,28)20-9-5-8-19(16-20)21(26)22-11-10-18-6-3-2-4-7-18/h5-6,8-9,16H,2-4,7,10-15H2,1H3,(H,22,26)
InChIKeyMGJUOFCLLCIJNY-UHFFFAOYSA-N
XLogP2.16
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide (CID 18108478) is 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCCC3=CCCCC3)c2)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
The InChIKey is MGJUOFCLLCIJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-17(25)23-12-14-24(15-13-23)29(27,28)20-9-5-8-19(16-20)21(26)22-11-10-18-6-3-2-4-7-18/h5-6,8-9,16H,2-4,7,10-15H2,1H3,(H,22,26).
What are the key properties of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide has a molecular weight of 419.55 g/mol, XLogP of 2.16, 6 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-[2-(cyclohexen-1-yl)ethyl]benzamide is sourced from PubChem (CID 18108478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).