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

C23H26ClN3O3S — CID 24881188

IUPAC3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one
SMILESCc1nccn1CC1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C23H26ClN3O3S/c1-17-25-9-12-27(17)16-18-6-10-26(11-7-18)23(28)8-13-31(29,30)22-5-3-19-14-21(24)4-2-20(19)15-22/h2-5,9,12,14-15,18H,6-8,10-11,13,16H2,1H3
InChIKeyCSLHXNPJQYRFBP-UHFFFAOYSA-N
MW460.00 g/mol
LogP4.10
Rot. Bonds6

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

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 24881188) 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-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one
PubChem CID24881188
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one
SMILESCc1nccn1CC1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C23H26ClN3O3S/c1-17-25-9-12-27(17)16-18-6-10-26(11-7-18)23(28)8-13-31(29,30)22-5-3-19-14-21(24)4-2-20(19)15-22/h2-5,9,12,14-15,18H,6-8,10-11,13,16H2,1H3
InChIKeyCSLHXNPJQYRFBP-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
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-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one (CID 24881188) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one is Cc1nccn1CC1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1.
What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one?
The InChIKey is CSLHXNPJQYRFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-17-25-9-12-27(17)16-18-6-10-26(11-7-18)23(28)8-13-31(29,30)22-5-3-19-14-21(24)4-2-20(19)15-22/h2-5,9,12,14-15,18H,6-8,10-11,13,16H2,1H3.
What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one?
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 460.00 g/mol, XLogP of 4.10, 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-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 24881188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).