tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate

C25H25Cl2NO5S — CID 58496882

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate
SMILESCCC(=O)c1cccc2cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc12
InChIInChI=1S/C25H25Cl2NO5S/c1-5-23(29)22-8-6-7-16-11-19(9-10-21(16)22)28(15-24(30)33-25(2,3)4)34(31,32)20-13-17(26)12-18(27)14-20/h6-14H,5,15H2,1-4H3
InChIKeyCJKSYTQAKWWAIS-UHFFFAOYSA-N
MW522.45 g/mol
LogP6.28
Rot. Bonds7

About tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate (PubChem CID 58496882) has the molecular formula C25H25Cl2NO5S and a molecular weight of 522.45 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate
PubChem CID58496882
Molecular FormulaC25H25Cl2NO5S
Molecular Weight522.45 g/mol
Exact Mass521.08
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate
SMILESCCC(=O)c1cccc2cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc12
InChIInChI=1S/C25H25Cl2NO5S/c1-5-23(29)22-8-6-7-16-11-19(9-10-21(16)22)28(15-24(30)33-25(2,3)4)34(31,32)20-13-17(26)12-18(27)14-20/h6-14H,5,15H2,1-4H3
InChIKeyCJKSYTQAKWWAIS-UHFFFAOYSA-N
XLogP6.28
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.45
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyrrolidine-1-carbonyl)naphthalen-2-yl]amino]acetate
CID 58496869
tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496937
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
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-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate
CID 140570306
tert-butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496774
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate
CID 58496812
tert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 59334997
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-(4-methoxyphenyl)propanoyl]naphthalen-1-yl]amino]acetate
CID 58496834
tert-butyl 2-[(3-cyano-1-methylindol-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 59334910
tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58497002

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate (CID 58496882) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate is CCC(=O)c1cccc2cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc12.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate?
The InChIKey is CJKSYTQAKWWAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2NO5S/c1-5-23(29)22-8-6-7-16-11-19(9-10-21(16)22)28(15-24(30)33-25(2,3)4)34(31,32)20-13-17(26)12-18(27)14-20/h6-14H,5,15H2,1-4H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate has a molecular weight of 522.45 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate is sourced from PubChem (CID 58496882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).