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

C25H30ClN3O3S — CID 24881190

IUPAC3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]propan-1-one
SMILESCc1nccn1CCCC1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C25H30ClN3O3S/c1-19-27-11-15-28(19)12-2-3-20-8-13-29(14-9-20)25(30)10-16-33(31,32)24-7-5-21-17-23(26)6-4-22(21)18-24/h4-7,11,15,17-18,20H,2-3,8-10,12-14,16H2,1H3
InChIKeyGGXFCCYZSDQJMY-UHFFFAOYSA-N
MW488.05 g/mol
LogP4.88
Rot. Bonds8

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

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]propan-1-one (PubChem CID 24881190) has the molecular formula C25H30ClN3O3S and a molecular weight of 488.05 g/mol. Its IUPAC name is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]propan-1-one
PubChem CID24881190
Molecular FormulaC25H30ClN3O3S
Molecular Weight488.05 g/mol
Exact Mass487.17
IUPAC Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]propan-1-one
SMILESCc1nccn1CCCC1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C25H30ClN3O3S/c1-19-27-11-15-28(19)12-2-3-20-8-13-29(14-9-20)25(30)10-16-33(31,32)24-7-5-21-17-23(26)6-4-22(21)18-24/h4-7,11,15,17-18,20H,2-3,8-10,12-14,16H2,1H3
InChIKeyGGXFCCYZSDQJMY-UHFFFAOYSA-N
XLogP4.88
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.05
LogP ≤ 54.88
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-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]propan-1-one (CID 24881190) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]propan-1-one is Cc1nccn1CCCC1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1.
What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]propan-1-one?
The InChIKey is GGXFCCYZSDQJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3S/c1-19-27-11-15-28(19)12-2-3-20-8-13-29(14-9-20)25(30)10-16-33(31,32)24-7-5-21-17-23(26)6-4-22(21)18-24/h4-7,11,15,17-18,20H,2-3,8-10,12-14,16H2,1H3.
What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]propan-1-one?
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]propan-1-one has a molecular weight of 488.05 g/mol, XLogP of 4.88, 8 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-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 24881190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).