2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[4-(benzenesulfonyl)piperazin-1-yl]ethanone

C21H23N5O3S2 — CID 2997557

IUPAC2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[4-(benzenesulfonyl)piperazin-1-yl]ethanone
SMILESNn1cc(-c2ccccc2)nc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23N5O3S2/c22-26-15-19(17-7-3-1-4-8-17)23-21(26)30-16-20(27)24-11-13-25(14-12-24)31(28,29)18-9-5-2-6-10-18/h1-10,15H,11-14,16,22H2
InChIKeyJUKUWDSVUMLFLK-UHFFFAOYSA-N
MW457.58 g/mol
LogP1.89
Rot. Bonds6

About 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[4-(benzenesulfonyl)piperazin-1-yl]ethanone

2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[4-(benzenesulfonyl)piperazin-1-yl]ethanone (PubChem CID 2997557) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[4-(benzenesulfonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[4-(benzenesulfonyl)piperazin-1-yl]ethanone
PubChem CID2997557
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC Name2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[4-(benzenesulfonyl)piperazin-1-yl]ethanone
SMILESNn1cc(-c2ccccc2)nc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23N5O3S2/c22-26-15-19(17-7-3-1-4-8-17)23-21(26)30-16-20(27)24-11-13-25(14-12-24)31(28,29)18-9-5-2-6-10-18/h1-10,15H,11-14,16,22H2
InChIKeyJUKUWDSVUMLFLK-UHFFFAOYSA-N
XLogP1.89
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[4-(benzenesulfonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[4-(benzenesulfonyl)piperazin-1-yl]ethanone (CID 2997557) is 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[4-(benzenesulfonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[4-(benzenesulfonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[4-(benzenesulfonyl)piperazin-1-yl]ethanone is Nn1cc(-c2ccccc2)nc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[4-(benzenesulfonyl)piperazin-1-yl]ethanone?
The InChIKey is JUKUWDSVUMLFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c22-26-15-19(17-7-3-1-4-8-17)23-21(26)30-16-20(27)24-11-13-25(14-12-24)31(28,29)18-9-5-2-6-10-18/h1-10,15H,11-14,16,22H2.
What are the key properties of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[4-(benzenesulfonyl)piperazin-1-yl]ethanone?
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[4-(benzenesulfonyl)piperazin-1-yl]ethanone has a molecular weight of 457.58 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[4-(benzenesulfonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2997557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).