tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methoxynaphthalen-1-yl)amino]acetate

C23H23Cl2NO5S — CID 58496836

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methoxynaphthalen-1-yl)amino]acetate
SMILESCOc1ccc2c(N(CC(=O)OC(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)cccc2c1
InChIInChI=1S/C23H23Cl2NO5S/c1-23(2,3)31-22(27)14-26(32(28,29)19-12-16(24)11-17(25)13-19)21-7-5-6-15-10-18(30-4)8-9-20(15)21/h5-13H,14H2,1-4H3
InChIKeyGXJJSDQHITUQPG-UHFFFAOYSA-N
MW496.41 g/mol
LogP5.69
Rot. Bonds6

About tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methoxynaphthalen-1-yl)amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methoxynaphthalen-1-yl)amino]acetate (PubChem CID 58496836) has the molecular formula C23H23Cl2NO5S and a molecular weight of 496.41 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methoxynaphthalen-1-yl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methoxynaphthalen-1-yl)amino]acetate
PubChem CID58496836
Molecular FormulaC23H23Cl2NO5S
Molecular Weight496.41 g/mol
Exact Mass495.07
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methoxynaphthalen-1-yl)amino]acetate
SMILESCOc1ccc2c(N(CC(=O)OC(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)cccc2c1
InChIInChI=1S/C23H23Cl2NO5S/c1-23(2,3)31-22(27)14-26(32(28,29)19-12-16(24)11-17(25)13-19)21-7-5-6-15-10-18(30-4)8-9-20(15)21/h5-13H,14H2,1-4H3
InChIKeyGXJJSDQHITUQPG-UHFFFAOYSA-N
XLogP5.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.41
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-(4-methoxyphenyl)propanoyl]naphthalen-1-yl]amino]acetate
CID 58496834
tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496937
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate
CID 58496882
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylindol-4-yl)amino]acetate
CID 59277331
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyrrolidine-1-carbonyl)naphthalen-2-yl]amino]acetate
CID 58496869
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(3-pyridin-3-ylpropanoyl)naphthalen-1-yl]amino]acetate
CID 58497016
tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496919
tert-butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 70668263
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate
CID 58496812
ethyl 5-[6-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalen-1-yl]-1,2,4-oxadiazole-3-carboxylate
CID 58497041
tert-butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496774
tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58497002

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methoxynaphthalen-1-yl)amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methoxynaphthalen-1-yl)amino]acetate (CID 58496836) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methoxynaphthalen-1-yl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methoxynaphthalen-1-yl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methoxynaphthalen-1-yl)amino]acetate is COc1ccc2c(N(CC(=O)OC(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)cccc2c1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methoxynaphthalen-1-yl)amino]acetate?
The InChIKey is GXJJSDQHITUQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NO5S/c1-23(2,3)31-22(27)14-26(32(28,29)19-12-16(24)11-17(25)13-19)21-7-5-6-15-10-18(30-4)8-9-20(15)21/h5-13H,14H2,1-4H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methoxynaphthalen-1-yl)amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methoxynaphthalen-1-yl)amino]acetate has a molecular weight of 496.41 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methoxynaphthalen-1-yl)amino]acetate is sourced from PubChem (CID 58496836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).