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

C24H29ClN2O5S — CID 46888835

IUPAC1-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]azepan-2-one
SMILESO=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCCCC2=O)CC1
InChIInChI=1S/C24H29ClN2O5S/c25-19-7-5-18-15-21(8-6-17(18)14-19)33(31,32)16-22(28)24(30)26-12-9-20(10-13-26)27-11-3-1-2-4-23(27)29/h5-8,14-15,20,22,28H,1-4,9-13,16H2/t22-/m1/s1
InChIKeyCOHCEVIBLCSAOK-JOCHJYFZSA-N
MW493.03 g/mol
LogP3.02
Rot. Bonds5

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

1-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]azepan-2-one (PubChem CID 46888835) has the molecular formula C24H29ClN2O5S and a molecular weight of 493.03 g/mol. Its IUPAC name is 1-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]azepan-2-one.

Molecular Properties

Compound Name1-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]azepan-2-one
PubChem CID46888835
Molecular FormulaC24H29ClN2O5S
Molecular Weight493.03 g/mol
Exact Mass492.15
IUPAC Name1-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]azepan-2-one
SMILESO=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCCCC2=O)CC1
InChIInChI=1S/C24H29ClN2O5S/c25-19-7-5-18-15-21(8-6-17(18)14-19)33(31,32)16-22(28)24(30)26-12-9-20(10-13-26)27-11-3-1-2-4-23(27)29/h5-8,14-15,20,22,28H,1-4,9-13,16H2/t22-/m1/s1
InChIKeyCOHCEVIBLCSAOK-JOCHJYFZSA-N
XLogP3.02
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]azepan-2-one?
The IUPAC name of 1-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]azepan-2-one (CID 46888835) is 1-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]azepan-2-one.
What is the SMILES notation for 1-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]azepan-2-one?
The canonical SMILES for 1-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]azepan-2-one is O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCCCC2=O)CC1.
What is the InChIKey of 1-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]azepan-2-one?
The InChIKey is COHCEVIBLCSAOK-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H29ClN2O5S/c25-19-7-5-18-15-21(8-6-17(18)14-19)33(31,32)16-22(28)24(30)26-12-9-20(10-13-26)27-11-3-1-2-4-23(27)29/h5-8,14-15,20,22,28H,1-4,9-13,16H2/t22-/m1/s1.
What are the key properties of 1-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]azepan-2-one?
1-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]azepan-2-one has a molecular weight of 493.03 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]azepan-2-one is sourced from PubChem (CID 46888835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).