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

C22H24ClN3O3S — CID 24881194

IUPAC3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one
SMILESCn1cncc1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C22H24ClN3O3S/c1-25-15-24-14-21(25)16-6-9-26(10-7-16)22(27)8-11-30(28,29)20-5-3-17-12-19(23)4-2-18(17)13-20/h2-5,12-16H,6-11H2,1H3
InChIKeySANDDFUOVBRLMZ-UHFFFAOYSA-N
MW445.97 g/mol
LogP3.80
Rot. Bonds5

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

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one (PubChem CID 24881194) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one
PubChem CID24881194
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one
SMILESCn1cncc1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C22H24ClN3O3S/c1-25-15-24-14-21(25)16-6-9-26(10-7-16)22(27)8-11-30(28,29)20-5-3-17-12-19(23)4-2-18(17)13-20/h2-5,12-16H,6-11H2,1H3
InChIKeySANDDFUOVBRLMZ-UHFFFAOYSA-N
XLogP3.80
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 53.80
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-methylimidazol-4-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one (CID 24881194) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one is Cn1cncc1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1.
What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one?
The InChIKey is SANDDFUOVBRLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-25-15-24-14-21(25)16-6-9-26(10-7-16)22(27)8-11-30(28,29)20-5-3-17-12-19(23)4-2-18(17)13-20/h2-5,12-16H,6-11H2,1H3.
What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one?
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one has a molecular weight of 445.97 g/mol, XLogP of 3.80, 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-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 24881194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).