tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetate

C31H27Cl2N3O6S — CID 58496740

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2cc(-c3nc(COc4ccccc4)no3)ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C31H27Cl2N3O6S/c1-31(2,3)41-29(37)18-36(43(38,39)27-16-23(32)15-24(33)17-27)25-12-11-20-13-22(10-9-21(20)14-25)30-34-28(35-42-30)19-40-26-7-5-4-6-8-26/h4-17H,18-19H2,1-3H3
InChIKeyMIQATXMMWUSILJ-UHFFFAOYSA-N
MW640.55 g/mol
LogP7.31
Rot. Bonds9

About tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetate (PubChem CID 58496740) has the molecular formula C31H27Cl2N3O6S and a molecular weight of 640.55 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetate
PubChem CID58496740
Molecular FormulaC31H27Cl2N3O6S
Molecular Weight640.55 g/mol
Exact Mass639.10
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2cc(-c3nc(COc4ccccc4)no3)ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C31H27Cl2N3O6S/c1-31(2,3)41-29(37)18-36(43(38,39)27-16-23(32)15-24(33)17-27)25-12-11-20-13-22(10-9-21(20)14-25)30-34-28(35-42-30)19-40-26-7-5-4-6-8-26/h4-17H,18-19H2,1-3H3
InChIKeyMIQATXMMWUSILJ-UHFFFAOYSA-N
XLogP7.31
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.55
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetate (CID 58496740) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetate is CC(C)(C)OC(=O)CN(c1ccc2cc(-c3nc(COc4ccccc4)no3)ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetate?
The InChIKey is MIQATXMMWUSILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N3O6S/c1-31(2,3)41-29(37)18-36(43(38,39)27-16-23(32)15-24(33)17-27)25-12-11-20-13-22(10-9-21(20)14-25)30-34-28(35-42-30)19-40-26-7-5-4-6-8-26/h4-17H,18-19H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetate has a molecular weight of 640.55 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-yl]amino]acetate is sourced from PubChem (CID 58496740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).