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

C23H26ClN3O3S — CID 24881251

IUPAC3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCCc1nccn1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C23H26ClN3O3S/c1-2-22-25-10-13-27(22)20-7-11-26(12-8-20)23(28)9-14-31(29,30)21-6-4-17-15-19(24)5-3-18(17)16-21/h3-6,10,13,15-16,20H,2,7-9,11-12,14H2,1H3
InChIKeyOPUYNBRINFEHOC-UHFFFAOYSA-N
MW460.00 g/mol
LogP4.28
Rot. Bonds6

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

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 24881251) 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-ethylimidazol-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]propan-1-one
PubChem CID24881251
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCCc1nccn1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C23H26ClN3O3S/c1-2-22-25-10-13-27(22)20-7-11-26(12-8-20)23(28)9-14-31(29,30)21-6-4-17-15-19(24)5-3-18(17)16-21/h3-6,10,13,15-16,20H,2,7-9,11-12,14H2,1H3
InChIKeyOPUYNBRINFEHOC-UHFFFAOYSA-N
XLogP4.28
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.28
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-ethylimidazol-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]propan-1-one (CID 24881251) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]propan-1-one is CCc1nccn1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1.
What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is OPUYNBRINFEHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-2-22-25-10-13-27(22)20-7-11-26(12-8-20)23(28)9-14-31(29,30)21-6-4-17-15-19(24)5-3-18(17)16-21/h3-6,10,13,15-16,20H,2,7-9,11-12,14H2,1H3.
What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]propan-1-one?
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 460.00 g/mol, XLogP of 4.28, 6 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-ethylimidazol-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 24881251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).