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

C27H27Cl2N3O5S — CID 58496722

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetate
SMILESCC(C)c1nc(-c2cccc3cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc23)no1
InChIInChI=1S/C27H27Cl2N3O5S/c1-16(2)26-30-25(31-37-26)23-8-6-7-17-11-20(9-10-22(17)23)32(15-24(33)36-27(3,4)5)38(34,35)21-13-18(28)12-19(29)14-21/h6-14,16H,15H2,1-5H3
InChIKeyLKPWVWLARHOIMI-UHFFFAOYSA-N
MW576.50 g/mol
LogP6.86
Rot. Bonds7

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetate (PubChem CID 58496722) has the molecular formula C27H27Cl2N3O5S and a molecular weight of 576.50 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetate
PubChem CID58496722
Molecular FormulaC27H27Cl2N3O5S
Molecular Weight576.50 g/mol
Exact Mass575.10
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetate
SMILESCC(C)c1nc(-c2cccc3cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc23)no1
InChIInChI=1S/C27H27Cl2N3O5S/c1-16(2)26-30-25(31-37-26)23-8-6-7-17-11-20(9-10-22(17)23)32(15-24(33)36-27(3,4)5)38(34,35)21-13-18(28)12-19(29)14-21/h6-14,16H,15H2,1-5H3
InChIKeyLKPWVWLARHOIMI-UHFFFAOYSA-N
XLogP6.86
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 56.86
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-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetate (CID 58496722) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetate is CC(C)c1nc(-c2cccc3cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc23)no1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetate?
The InChIKey is LKPWVWLARHOIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O5S/c1-16(2)26-30-25(31-37-26)23-8-6-7-17-11-20(9-10-22(17)23)32(15-24(33)36-27(3,4)5)38(34,35)21-13-18(28)12-19(29)14-21/h6-14,16H,15H2,1-5H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetate has a molecular weight of 576.50 g/mol, XLogP of 6.86, 7 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-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]amino]acetate is sourced from PubChem (CID 58496722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).