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

C21H22ClN3O5S — CID 46889265

IUPAC3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-imidazol-2-one
SMILESO=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(n2cc[nH]c2=O)CC1
InChIInChI=1S/C21H22ClN3O5S/c22-16-3-1-15-12-18(4-2-14(15)11-16)31(29,30)13-19(26)20(27)24-8-5-17(6-9-24)25-10-7-23-21(25)28/h1-4,7,10-12,17,19,26H,5-6,8-9,13H2,(H,23,28)/t19-/m1/s1
InChIKeyTXUVIESZBVSZPU-LJQANCHMSA-N
MW463.94 g/mol
LogP1.98
Rot. Bonds5

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

3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-imidazol-2-one (PubChem CID 46889265) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is 3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-imidazol-2-one
PubChem CID46889265
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC Name3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-imidazol-2-one
SMILESO=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(n2cc[nH]c2=O)CC1
InChIInChI=1S/C21H22ClN3O5S/c22-16-3-1-15-12-18(4-2-14(15)11-16)31(29,30)13-19(26)20(27)24-8-5-17(6-9-24)25-10-7-23-21(25)28/h1-4,7,10-12,17,19,26H,5-6,8-9,13H2,(H,23,28)/t19-/m1/s1
InChIKeyTXUVIESZBVSZPU-LJQANCHMSA-N
XLogP1.98
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 51.98
H-Bond Donors ≤ 52
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]-1H-imidazol-2-one?
The IUPAC name of 3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-imidazol-2-one (CID 46889265) is 3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-imidazol-2-one?
The canonical SMILES for 3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-imidazol-2-one is O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(n2cc[nH]c2=O)CC1.
What is the InChIKey of 3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-imidazol-2-one?
The InChIKey is TXUVIESZBVSZPU-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c22-16-3-1-15-12-18(4-2-14(15)11-16)31(29,30)13-19(26)20(27)24-8-5-17(6-9-24)25-10-7-23-21(25)28/h1-4,7,10-12,17,19,26H,5-6,8-9,13H2,(H,23,28)/t19-/m1/s1.
What are the key properties of 3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-imidazol-2-one?
3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-imidazol-2-one has a molecular weight of 463.94 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 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]-1H-imidazol-2-one is sourced from PubChem (CID 46889265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).