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

C25H23Cl2N3O5S — CID 91561836

IUPACbutyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate
SMILESCCCCOC(=O)CN(c1c(-c2noc(C)n2)ccc2ccccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H23Cl2N3O5S/c1-3-4-11-34-23(31)15-30(36(32,33)20-13-18(26)12-19(27)14-20)24-21-8-6-5-7-17(21)9-10-22(24)25-28-16(2)35-29-25/h5-10,12-14H,3-4,11,15H2,1-2H3
InChIKeyANLKAEKIDNZXDX-UHFFFAOYSA-N
MW548.45 g/mol
LogP6.04
Rot. Bonds9

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

butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate (PubChem CID 91561836) has the molecular formula C25H23Cl2N3O5S and a molecular weight of 548.45 g/mol. Its IUPAC name is butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate
PubChem CID91561836
Molecular FormulaC25H23Cl2N3O5S
Molecular Weight548.45 g/mol
Exact Mass547.07
IUPAC Namebutyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate
SMILESCCCCOC(=O)CN(c1c(-c2noc(C)n2)ccc2ccccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H23Cl2N3O5S/c1-3-4-11-34-23(31)15-30(36(32,33)20-13-18(26)12-19(27)14-20)24-21-8-6-5-7-17(21)9-10-22(24)25-28-16(2)35-29-25/h5-10,12-14H,3-4,11,15H2,1-2H3
InChIKeyANLKAEKIDNZXDX-UHFFFAOYSA-N
XLogP6.04
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 56.04
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

3,5-dichloro-N-[[diethoxy(methylidene)-λ5-phosphanyl]methyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]benzenesulfonamide
CID 89199056
butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 90700402
3-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid
CID 67276131
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-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 123968515
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate
CID 140570306
butyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 91477631
butyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 123818666
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate
CID 90851206
butyl 2-[(2,6-dichloro-4-pyridinyl)sulfonyl-(9-ethylcarbazol-3-yl)amino]acetate
CID 90994936
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[4-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]naphthalen-2-yl]amino]acetate
CID 91410290
butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 91287521

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate?
The IUPAC name of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate (CID 91561836) is butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate.
What is the SMILES notation for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate?
The canonical SMILES for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate is CCCCOC(=O)CN(c1c(-c2noc(C)n2)ccc2ccccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate?
The InChIKey is ANLKAEKIDNZXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O5S/c1-3-4-11-34-23(31)15-30(36(32,33)20-13-18(26)12-19(27)14-20)24-21-8-6-5-7-17(21)9-10-22(24)25-28-16(2)35-29-25/h5-10,12-14H,3-4,11,15H2,1-2H3.
What are the key properties of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate?
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate has a molecular weight of 548.45 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate is sourced from PubChem (CID 91561836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).