(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxy-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one

C22H27ClN2O4S — CID 46222673

IUPAC(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxy-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
SMILESO=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C22H27ClN2O4S/c23-18-5-3-17-14-20(6-4-16(17)13-18)30(28,29)15-21(26)22(27)25-11-7-19(8-12-25)24-9-1-2-10-24/h3-6,13-14,19,21,26H,1-2,7-12,15H2/t21-/m1/s1
InChIKeyGQJSTPCFKFQKRE-OAQYLSRUSA-N
MW450.99 g/mol
LogP2.71
Rot. Bonds5

About (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxy-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one

(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxy-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one (PubChem CID 46222673) has the molecular formula C22H27ClN2O4S and a molecular weight of 450.99 g/mol. Its IUPAC name is (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxy-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxy-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
PubChem CID46222673
Molecular FormulaC22H27ClN2O4S
Molecular Weight450.99 g/mol
Exact Mass450.14
IUPAC Name(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxy-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
SMILESO=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C22H27ClN2O4S/c23-18-5-3-17-14-20(6-4-16(17)13-18)30(28,29)15-21(26)22(27)25-11-7-19(8-12-25)24-9-1-2-10-24/h3-6,13-14,19,21,26H,1-2,7-12,15H2/t21-/m1/s1
InChIKeyGQJSTPCFKFQKRE-OAQYLSRUSA-N
XLogP2.71
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxy-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxy-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one (CID 46222673) is (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxy-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxy-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxy-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one is O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxy-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one?
The InChIKey is GQJSTPCFKFQKRE-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H27ClN2O4S/c23-18-5-3-17-14-20(6-4-16(17)13-18)30(28,29)15-21(26)22(27)25-11-7-19(8-12-25)24-9-1-2-10-24/h3-6,13-14,19,21,26H,1-2,7-12,15H2/t21-/m1/s1.
What are the key properties of (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxy-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one?
(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxy-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one has a molecular weight of 450.99 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxy-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 46222673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).