6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-2-(hydroxymethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one

C24H27ClN4O5S — CID 66852587

IUPAC6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-2-(hydroxymethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one
SMILESO=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CN3CN(CO)C=C3C2=O)CC1
InChIInChI=1S/C24H27ClN4O5S/c25-19-3-1-18-12-21(4-2-17(18)11-19)35(33,34)10-7-23(31)27-8-5-20(6-9-27)29-15-28-14-26(16-30)13-22(28)24(29)32/h1-4,11-13,20,30H,5-10,14-16H2
InChIKeyXFNJZXNSJRWJJJ-UHFFFAOYSA-N
MW519.02 g/mol
LogP1.81
Rot. Bonds6

About 6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-2-(hydroxymethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one

6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-2-(hydroxymethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one (PubChem CID 66852587) has the molecular formula C24H27ClN4O5S and a molecular weight of 519.02 g/mol. Its IUPAC name is 6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-2-(hydroxymethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one.

Molecular Properties

Compound Name6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-2-(hydroxymethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one
PubChem CID66852587
Molecular FormulaC24H27ClN4O5S
Molecular Weight519.02 g/mol
Exact Mass518.14
IUPAC Name6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-2-(hydroxymethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one
SMILESO=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CN3CN(CO)C=C3C2=O)CC1
InChIInChI=1S/C24H27ClN4O5S/c25-19-3-1-18-12-21(4-2-17(18)11-19)35(33,34)10-7-23(31)27-8-5-20(6-9-27)29-15-28-14-26(16-30)13-22(28)24(29)32/h1-4,11-13,20,30H,5-10,14-16H2
InChIKeyXFNJZXNSJRWJJJ-UHFFFAOYSA-N
XLogP1.81
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.02
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-2-(hydroxymethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one?
The IUPAC name of 6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-2-(hydroxymethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one (CID 66852587) is 6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-2-(hydroxymethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one.
What is the SMILES notation for 6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-2-(hydroxymethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one?
The canonical SMILES for 6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-2-(hydroxymethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one is O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CN3CN(CO)C=C3C2=O)CC1.
What is the InChIKey of 6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-2-(hydroxymethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one?
The InChIKey is XFNJZXNSJRWJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O5S/c25-19-3-1-18-12-21(4-2-17(18)11-19)35(33,34)10-7-23(31)27-8-5-20(6-9-27)29-15-28-14-26(16-30)13-22(28)24(29)32/h1-4,11-13,20,30H,5-10,14-16H2.
What are the key properties of 6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-2-(hydroxymethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one?
6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-2-(hydroxymethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one has a molecular weight of 519.02 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-2-(hydroxymethyl)-3,5-dihydroimidazo[1,5-c]imidazol-7-one is sourced from PubChem (CID 66852587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).