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

C25H23Cl2N3O5S — CID 58496711

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate
SMILESCc1nc(-c2ccc3ccccc3c2N(CC(=O)OC(C)(C)C)S(=O)(=O)c2cc(Cl)cc(Cl)c2)no1
InChIInChI=1S/C25H23Cl2N3O5S/c1-15-28-24(29-35-15)21-10-9-16-7-5-6-8-20(16)23(21)30(14-22(31)34-25(2,3)4)36(32,33)19-12-17(26)11-18(27)13-19/h5-13H,14H2,1-4H3
InChIKeyZWBIQHOICDMEQC-UHFFFAOYSA-N
MW548.45 g/mol
LogP6.04
Rot. Bonds6

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate (PubChem CID 58496711) has the molecular formula C25H23Cl2N3O5S and a molecular weight of 548.45 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate
PubChem CID58496711
Molecular FormulaC25H23Cl2N3O5S
Molecular Weight548.45 g/mol
Exact Mass547.07
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate
SMILESCc1nc(-c2ccc3ccccc3c2N(CC(=O)OC(C)(C)C)S(=O)(=O)c2cc(Cl)cc(Cl)c2)no1
InChIInChI=1S/C25H23Cl2N3O5S/c1-15-28-24(29-35-15)21-10-9-16-7-5-6-8-20(16)23(21)30(14-22(31)34-25(2,3)4)36(32,33)19-12-17(26)11-18(27)13-19/h5-13H,14H2,1-4H3
InChIKeyZWBIQHOICDMEQC-UHFFFAOYSA-N
XLogP6.04
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate (CID 58496711) is tert-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 tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate is Cc1nc(-c2ccc3ccccc3c2N(CC(=O)OC(C)(C)C)S(=O)(=O)c2cc(Cl)cc(Cl)c2)no1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate?
The InChIKey is ZWBIQHOICDMEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O5S/c1-15-28-24(29-35-15)21-10-9-16-7-5-6-8-20(16)23(21)30(14-22(31)34-25(2,3)4)36(32,33)19-12-17(26)11-18(27)13-19/h5-13H,14H2,1-4H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate?
tert-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, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-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 58496711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).