3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-oxazinan-2-one

C22H25ClN2O6S — CID 46888797

IUPAC3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-oxazinan-2-one
SMILESO=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCOC2=O)CC1
InChIInChI=1S/C22H25ClN2O6S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(29,30)14-20(26)21(27)24-9-6-18(7-10-24)25-8-1-11-31-22(25)28/h2-5,12-13,18,20,26H,1,6-11,14H2/t20-/m1/s1
InChIKeyQAJWUNCBHVDNKI-HXUWFJFHSA-N
MW480.97 g/mol
LogP2.46
Rot. Bonds5

About 3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-oxazinan-2-one

3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-oxazinan-2-one (PubChem CID 46888797) has the molecular formula C22H25ClN2O6S and a molecular weight of 480.97 g/mol. Its IUPAC name is 3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-oxazinan-2-one
PubChem CID46888797
Molecular FormulaC22H25ClN2O6S
Molecular Weight480.97 g/mol
Exact Mass480.11
IUPAC Name3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-oxazinan-2-one
SMILESO=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCOC2=O)CC1
InChIInChI=1S/C22H25ClN2O6S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(29,30)14-20(26)21(27)24-9-6-18(7-10-24)25-8-1-11-31-22(25)28/h2-5,12-13,18,20,26H,1,6-11,14H2/t20-/m1/s1
InChIKeyQAJWUNCBHVDNKI-HXUWFJFHSA-N
XLogP2.46
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-oxazinan-2-one (CID 46888797) is 3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-oxazinan-2-one is O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCOC2=O)CC1.
What is the InChIKey of 3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-oxazinan-2-one?
The InChIKey is QAJWUNCBHVDNKI-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25ClN2O6S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(29,30)14-20(26)21(27)24-9-6-18(7-10-24)25-8-1-11-31-22(25)28/h2-5,12-13,18,20,26H,1,6-11,14H2/t20-/m1/s1.
What are the key properties of 3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-oxazinan-2-one?
3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-oxazinan-2-one has a molecular weight of 480.97 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-oxazinan-2-one is sourced from PubChem (CID 46888797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).