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

C24H24ClN3O5S — CID 46222445

IUPAC2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESO=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2Cc3cccn3C2=O)CC1
InChIInChI=1S/C24H24ClN3O5S/c25-18-5-3-17-13-21(6-4-16(17)12-18)34(32,33)15-22(29)23(30)26-10-7-19(8-11-26)28-14-20-2-1-9-27(20)24(28)31/h1-6,9,12-13,19,22,29H,7-8,10-11,14-15H2/t22-/m1/s1
InChIKeyCQWUDWSWXJFXHG-JOCHJYFZSA-N
MW501.99 g/mol
LogP2.90
Rot. Bonds5

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

2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 46222445) has the molecular formula C24H24ClN3O5S and a molecular weight of 501.99 g/mol. Its IUPAC name is 2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID46222445
Molecular FormulaC24H24ClN3O5S
Molecular Weight501.99 g/mol
Exact Mass501.11
IUPAC Name2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESO=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2Cc3cccn3C2=O)CC1
InChIInChI=1S/C24H24ClN3O5S/c25-18-5-3-17-13-21(6-4-16(17)12-18)34(32,33)15-22(29)23(30)26-10-7-19(8-11-26)28-14-20-2-1-9-27(20)24(28)31/h1-6,9,12-13,19,22,29H,7-8,10-11,14-15H2/t22-/m1/s1
InChIKeyCQWUDWSWXJFXHG-JOCHJYFZSA-N
XLogP2.90
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of 2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (CID 46222445) is 2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for 2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for 2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2Cc3cccn3C2=O)CC1.
What is the InChIKey of 2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is CQWUDWSWXJFXHG-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H24ClN3O5S/c25-18-5-3-17-13-21(6-4-16(17)12-18)34(32,33)15-22(29)23(30)26-10-7-19(8-11-26)28-14-20-2-1-9-27(20)24(28)31/h1-6,9,12-13,19,22,29H,7-8,10-11,14-15H2/t22-/m1/s1.
What are the key properties of 2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 501.99 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 46222445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).