3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2,3-dimethylimidazol-4-yl)piperidin-1-yl]propan-1-one

C23H26ClN3O3S — CID 24882256

IUPAC3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2,3-dimethylimidazol-4-yl)piperidin-1-yl]propan-1-one
SMILESCc1ncc(C2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C
InChIInChI=1S/C23H26ClN3O3S/c1-16-25-15-22(26(16)2)17-7-10-27(11-8-17)23(28)9-12-31(29,30)21-6-4-18-13-20(24)5-3-19(18)14-21/h3-6,13-15,17H,7-12H2,1-2H3
InChIKeyVGGKPFUHSRSUEU-UHFFFAOYSA-N
MW460.00 g/mol
LogP4.11
Rot. Bonds5

About 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2,3-dimethylimidazol-4-yl)piperidin-1-yl]propan-1-one

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2,3-dimethylimidazol-4-yl)piperidin-1-yl]propan-1-one (PubChem CID 24882256) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2,3-dimethylimidazol-4-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2,3-dimethylimidazol-4-yl)piperidin-1-yl]propan-1-one
PubChem CID24882256
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2,3-dimethylimidazol-4-yl)piperidin-1-yl]propan-1-one
SMILESCc1ncc(C2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C
InChIInChI=1S/C23H26ClN3O3S/c1-16-25-15-22(26(16)2)17-7-10-27(11-8-17)23(28)9-12-31(29,30)21-6-4-18-13-20(24)5-3-19(18)14-21/h3-6,13-15,17H,7-12H2,1-2H3
InChIKeyVGGKPFUHSRSUEU-UHFFFAOYSA-N
XLogP4.11
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2,3-dimethylimidazol-4-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2,3-dimethylimidazol-4-yl)piperidin-1-yl]propan-1-one (CID 24882256) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2,3-dimethylimidazol-4-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2,3-dimethylimidazol-4-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2,3-dimethylimidazol-4-yl)piperidin-1-yl]propan-1-one is Cc1ncc(C2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C.
What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2,3-dimethylimidazol-4-yl)piperidin-1-yl]propan-1-one?
The InChIKey is VGGKPFUHSRSUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-16-25-15-22(26(16)2)17-7-10-27(11-8-17)23(28)9-12-31(29,30)21-6-4-18-13-20(24)5-3-19(18)14-21/h3-6,13-15,17H,7-12H2,1-2H3.
What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2,3-dimethylimidazol-4-yl)piperidin-1-yl]propan-1-one?
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2,3-dimethylimidazol-4-yl)piperidin-1-yl]propan-1-one has a molecular weight of 460.00 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2,3-dimethylimidazol-4-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 24882256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).