(2-naphthalen-2-yl-2-oxoethyl) 2-chloro-5-piperidin-1-ylsulfinylbenzoate

C24H22ClNO4S — CID 142954307

IUPAC(2-naphthalen-2-yl-2-oxoethyl) 2-chloro-5-piperidin-1-ylsulfinylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)N2CCCCC2)ccc1Cl)c1ccc2ccccc2c1
InChIInChI=1S/C24H22ClNO4S/c25-22-11-10-20(31(29)26-12-4-1-5-13-26)15-21(22)24(28)30-16-23(27)19-9-8-17-6-2-3-7-18(17)14-19/h2-3,6-11,14-15H,1,4-5,12-13,16H2
InChIKeySWGSJINHFZSKBX-UHFFFAOYSA-N
MW455.96 g/mol
LogP5.04
Rot. Bonds6

About (2-naphthalen-2-yl-2-oxoethyl) 2-chloro-5-piperidin-1-ylsulfinylbenzoate

(2-naphthalen-2-yl-2-oxoethyl) 2-chloro-5-piperidin-1-ylsulfinylbenzoate (PubChem CID 142954307) has the molecular formula C24H22ClNO4S and a molecular weight of 455.96 g/mol. Its IUPAC name is (2-naphthalen-2-yl-2-oxoethyl) 2-chloro-5-piperidin-1-ylsulfinylbenzoate.

Molecular Properties

Compound Name(2-naphthalen-2-yl-2-oxoethyl) 2-chloro-5-piperidin-1-ylsulfinylbenzoate
PubChem CID142954307
Molecular FormulaC24H22ClNO4S
Molecular Weight455.96 g/mol
Exact Mass455.10
IUPAC Name(2-naphthalen-2-yl-2-oxoethyl) 2-chloro-5-piperidin-1-ylsulfinylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)N2CCCCC2)ccc1Cl)c1ccc2ccccc2c1
InChIInChI=1S/C24H22ClNO4S/c25-22-11-10-20(31(29)26-12-4-1-5-13-26)15-21(22)24(28)30-16-23(27)19-9-8-17-6-2-3-7-18(17)14-19/h2-3,6-11,14-15H,1,4-5,12-13,16H2
InChIKeySWGSJINHFZSKBX-UHFFFAOYSA-N
XLogP5.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.96
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-naphthalen-2-yl-2-oxoethyl) 5-chloro-2-methoxybenzoate
CID 7291387
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
(2-naphthalen-2-yl-2-oxoethyl) 1H-indole-3-carboxylate
CID 27535021
2-[(2,4-dichloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-1-naphthalen-2-ylethanone
CID 11420479
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-aminobenzoate
CID 15702453
[2-(4-chlorophenyl)-2-oxoethyl] 2-chlorobenzoate
CID 587174
[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2689482
[2-oxo-2-(4-phenylphenyl)ethyl] naphthalene-2-carboxylate
CID 7698509
5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one
CID 59229826
(2-naphthalen-2-yl-2-oxoethyl) (2S)-2-hydroxy-3-methylbutanoate
CID 57379444
(2-naphthalen-2-yl-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 17464453
(2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate
CID 40612973

Frequently Asked Questions

What is the IUPAC name of (2-naphthalen-2-yl-2-oxoethyl) 2-chloro-5-piperidin-1-ylsulfinylbenzoate?
The IUPAC name of (2-naphthalen-2-yl-2-oxoethyl) 2-chloro-5-piperidin-1-ylsulfinylbenzoate (CID 142954307) is (2-naphthalen-2-yl-2-oxoethyl) 2-chloro-5-piperidin-1-ylsulfinylbenzoate.
What is the SMILES notation for (2-naphthalen-2-yl-2-oxoethyl) 2-chloro-5-piperidin-1-ylsulfinylbenzoate?
The canonical SMILES for (2-naphthalen-2-yl-2-oxoethyl) 2-chloro-5-piperidin-1-ylsulfinylbenzoate is O=C(COC(=O)c1cc(S(=O)N2CCCCC2)ccc1Cl)c1ccc2ccccc2c1.
What is the InChIKey of (2-naphthalen-2-yl-2-oxoethyl) 2-chloro-5-piperidin-1-ylsulfinylbenzoate?
The InChIKey is SWGSJINHFZSKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO4S/c25-22-11-10-20(31(29)26-12-4-1-5-13-26)15-21(22)24(28)30-16-23(27)19-9-8-17-6-2-3-7-18(17)14-19/h2-3,6-11,14-15H,1,4-5,12-13,16H2.
What are the key properties of (2-naphthalen-2-yl-2-oxoethyl) 2-chloro-5-piperidin-1-ylsulfinylbenzoate?
(2-naphthalen-2-yl-2-oxoethyl) 2-chloro-5-piperidin-1-ylsulfinylbenzoate has a molecular weight of 455.96 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-naphthalen-2-yl-2-oxoethyl) 2-chloro-5-piperidin-1-ylsulfinylbenzoate is sourced from PubChem (CID 142954307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).