(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-hydroxypropan-1-one

C21H25ClN2O6S2 — CID 46889266

IUPAC(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-hydroxypropan-1-one
SMILESO=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCS2(=O)=O)CC1
InChIInChI=1S/C21H25ClN2O6S2/c22-17-4-2-16-13-19(5-3-15(16)12-17)31(27,28)14-20(25)21(26)23-9-6-18(7-10-23)24-8-1-11-32(24,29)30/h2-5,12-13,18,20,25H,1,6-11,14H2/t20-/m1/s1
InChIKeyRWLKISUTGNCKQR-HXUWFJFHSA-N
MW501.03 g/mol
LogP1.65
Rot. Bonds5

About (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-hydroxypropan-1-one

(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 46889266) has the molecular formula C21H25ClN2O6S2 and a molecular weight of 501.03 g/mol. Its IUPAC name is (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-hydroxypropan-1-one
PubChem CID46889266
Molecular FormulaC21H25ClN2O6S2
Molecular Weight501.03 g/mol
Exact Mass500.08
IUPAC Name(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-hydroxypropan-1-one
SMILESO=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCS2(=O)=O)CC1
InChIInChI=1S/C21H25ClN2O6S2/c22-17-4-2-16-13-19(5-3-15(16)12-17)31(27,28)14-20(25)21(26)23-9-6-18(7-10-23)24-8-1-11-32(24,29)30/h2-5,12-13,18,20,25H,1,6-11,14H2/t20-/m1/s1
InChIKeyRWLKISUTGNCKQR-HXUWFJFHSA-N
XLogP1.65
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-hydroxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-hydroxypropan-1-one (CID 46889266) is (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-hydroxypropan-1-one is O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCS2(=O)=O)CC1.
What is the InChIKey of (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is RWLKISUTGNCKQR-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25ClN2O6S2/c22-17-4-2-16-13-19(5-3-15(16)12-17)31(27,28)14-20(25)21(26)23-9-6-18(7-10-23)24-8-1-11-32(24,29)30/h2-5,12-13,18,20,25H,1,6-11,14H2/t20-/m1/s1.
What are the key properties of (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-hydroxypropan-1-one?
(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 501.03 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 46889266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).