tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate

C23H20Cl2N2O4S — CID 58496937

IUPACtert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2c(C#N)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H20Cl2N2O4S/c1-23(2,3)31-22(28)14-27(32(29,30)20-11-17(24)10-18(25)12-20)19-7-8-21-15(9-19)5-4-6-16(21)13-26/h4-12H,14H2,1-3H3
InChIKeySVSCIXSKDQCJPG-UHFFFAOYSA-N
MW491.40 g/mol
LogP5.56
Rot. Bonds5

About tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate

tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate (PubChem CID 58496937) has the molecular formula C23H20Cl2N2O4S and a molecular weight of 491.40 g/mol. Its IUPAC name is tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
PubChem CID58496937
Molecular FormulaC23H20Cl2N2O4S
Molecular Weight491.40 g/mol
Exact Mass490.05
IUPAC Nametert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2c(C#N)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H20Cl2N2O4S/c1-23(2,3)31-22(28)14-27(32(29,30)20-11-17(24)10-18(25)12-20)19-7-8-21-15(9-19)5-4-6-16(21)13-26/h4-12H,14H2,1-3H3
InChIKeySVSCIXSKDQCJPG-UHFFFAOYSA-N
XLogP5.56
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.40
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate
CID 58496882
tert-butyl 2-[(3-cyano-1-methylindol-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 59334910
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyrrolidine-1-carbonyl)naphthalen-2-yl]amino]acetate
CID 58496869
tert-butyl 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 59277161
tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496919
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methoxynaphthalen-1-yl)amino]acetate
CID 58496836
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate
CID 58496812
tert-butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496774
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-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58497002
tert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 59334997
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-methyl-3H-indol-3-id-6-yl)amino]acetate;iron
CID 145476753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate (CID 58496937) is tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate is CC(C)(C)OC(=O)CN(c1ccc2c(C#N)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
The InChIKey is SVSCIXSKDQCJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O4S/c1-23(2,3)31-22(28)14-27(32(29,30)20-11-17(24)10-18(25)12-20)19-7-8-21-15(9-19)5-4-6-16(21)13-26/h4-12H,14H2,1-3H3.
What are the key properties of tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate has a molecular weight of 491.40 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 58496937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).