butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate

C31H27Cl2N3O5S — CID 90700402

IUPACbutyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCCCCOC(=O)CN(c1ccc2c(-c3noc(Cc4ccccc4)n3)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C31H27Cl2N3O5S/c1-2-3-14-40-30(37)20-36(42(38,39)26-18-23(32)17-24(33)19-26)25-12-13-27-22(16-25)10-7-11-28(27)31-34-29(41-35-31)15-21-8-5-4-6-9-21/h4-13,16-19H,2-3,14-15,20H2,1H3
InChIKeyUVBVKHNRUWJUPR-UHFFFAOYSA-N
MW624.55 g/mol
LogP7.33
Rot. Bonds11

About butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate

butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate (PubChem CID 90700402) has the molecular formula C31H27Cl2N3O5S and a molecular weight of 624.55 g/mol. Its IUPAC name is butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
PubChem CID90700402
Molecular FormulaC31H27Cl2N3O5S
Molecular Weight624.55 g/mol
Exact Mass623.10
IUPAC Namebutyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCCCCOC(=O)CN(c1ccc2c(-c3noc(Cc4ccccc4)n3)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C31H27Cl2N3O5S/c1-2-3-14-40-30(37)20-36(42(38,39)26-18-23(32)17-24(33)19-26)25-12-13-27-22(16-25)10-7-11-28(27)31-34-29(41-35-31)15-21-8-5-4-6-9-21/h4-13,16-19H,2-3,14-15,20H2,1H3
InChIKeyUVBVKHNRUWJUPR-UHFFFAOYSA-N
XLogP7.33
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.55
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496774
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]naphthalen-2-yl]amino]acetate
CID 123478897
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate
CID 140570306
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate
CID 91561836
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(2-phenylacetyl)indol-5-yl]amino]acetate
CID 91338273
2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]hexanoic acid
CID 66908951
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate
CID 91011559
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(phenylcarbamoyl)indol-5-yl]amino]acetate
CID 90701568
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
butyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 91477631
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-phenylmethoxypyridazin-3-yl)indol-5-yl]amino]acetate
CID 91166753
butyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 123968515

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The IUPAC name of butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate (CID 90700402) is butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate.
What is the SMILES notation for butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The canonical SMILES for butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate is CCCCOC(=O)CN(c1ccc2c(-c3noc(Cc4ccccc4)n3)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The InChIKey is UVBVKHNRUWJUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N3O5S/c1-2-3-14-40-30(37)20-36(42(38,39)26-18-23(32)17-24(33)19-26)25-12-13-27-22(16-25)10-7-11-28(27)31-34-29(41-35-31)15-21-8-5-4-6-9-21/h4-13,16-19H,2-3,14-15,20H2,1H3.
What are the key properties of butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate has a molecular weight of 624.55 g/mol, XLogP of 7.33, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 90700402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).