methyl 2-[4-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate

C24H22Cl2FNO4S — CID 86686901

IUPACmethyl 2-[4-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc(C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c2cc(F)ccc2c1
InChIInChI=1S/C24H22Cl2FNO4S/c1-32-24(29)12-15-10-17-2-4-19(27)14-21(17)20(11-15)16-6-8-28(9-7-16)33(30,31)23-13-18(25)3-5-22(23)26/h2-5,10-11,13-14,16H,6-9,12H2,1H3
InChIKeyMHNRHUMGIHXVBL-UHFFFAOYSA-N
MW510.41 g/mol
LogP5.57
Rot. Bonds5

About methyl 2-[4-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate

methyl 2-[4-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate (PubChem CID 86686901) has the molecular formula C24H22Cl2FNO4S and a molecular weight of 510.41 g/mol. Its IUPAC name is methyl 2-[4-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate
PubChem CID86686901
Molecular FormulaC24H22Cl2FNO4S
Molecular Weight510.41 g/mol
Exact Mass509.06
IUPAC Namemethyl 2-[4-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc(C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c2cc(F)ccc2c1
InChIInChI=1S/C24H22Cl2FNO4S/c1-32-24(29)12-15-10-17-2-4-19(27)14-21(17)20(11-15)16-6-8-28(9-7-16)33(30,31)23-13-18(25)3-5-22(23)26/h2-5,10-11,13-14,16H,6-9,12H2,1H3
InChIKeyMHNRHUMGIHXVBL-UHFFFAOYSA-N
XLogP5.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.41
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[4-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate (CID 86686901) is methyl 2-[4-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate is COC(=O)Cc1cc(C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c2cc(F)ccc2c1.
What is the InChIKey of methyl 2-[4-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate?
The InChIKey is MHNRHUMGIHXVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FNO4S/c1-32-24(29)12-15-10-17-2-4-19(27)14-21(17)20(11-15)16-6-8-28(9-7-16)33(30,31)23-13-18(25)3-5-22(23)26/h2-5,10-11,13-14,16H,6-9,12H2,1H3.
What are the key properties of methyl 2-[4-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate?
methyl 2-[4-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate has a molecular weight of 510.41 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate is sourced from PubChem (CID 86686901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).