4-benzylsulfonyl-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine

C17H23N3O4S2 — CID 121022794

IUPAC4-benzylsulfonyl-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine
SMILESCc1nc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccccc3)CC2)cn1C
InChIInChI=1S/C17H23N3O4S2/c1-14-18-17(12-19(14)2)26(23,24)20-10-8-16(9-11-20)25(21,22)13-15-6-4-3-5-7-15/h3-7,12,16H,8-11,13H2,1-2H3
InChIKeyAIAZTEMBCUUDKC-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.50
Rot. Bonds5

About 4-benzylsulfonyl-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine

4-benzylsulfonyl-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine (PubChem CID 121022794) has the molecular formula C17H23N3O4S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-benzylsulfonyl-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-benzylsulfonyl-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine
PubChem CID121022794
Molecular FormulaC17H23N3O4S2
Molecular Weight397.52 g/mol
Exact Mass397.11
IUPAC Name4-benzylsulfonyl-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine
SMILESCc1nc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccccc3)CC2)cn1C
InChIInChI=1S/C17H23N3O4S2/c1-14-18-17(12-19(14)2)26(23,24)20-10-8-16(9-11-20)25(21,22)13-15-6-4-3-5-7-15/h3-7,12,16H,8-11,13H2,1-2H3
InChIKeyAIAZTEMBCUUDKC-UHFFFAOYSA-N
XLogP1.50
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-benzylsulfonyl-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine (CID 121022794) is 4-benzylsulfonyl-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-benzylsulfonyl-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-benzylsulfonyl-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine is Cc1nc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccccc3)CC2)cn1C.
What is the InChIKey of 4-benzylsulfonyl-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine?
The InChIKey is AIAZTEMBCUUDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S2/c1-14-18-17(12-19(14)2)26(23,24)20-10-8-16(9-11-20)25(21,22)13-15-6-4-3-5-7-15/h3-7,12,16H,8-11,13H2,1-2H3.
What are the key properties of 4-benzylsulfonyl-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine?
4-benzylsulfonyl-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine has a molecular weight of 397.52 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 121022794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).