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

C32H31Cl2NO6S — CID 58496834

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-(4-methoxyphenyl)propanoyl]naphthalen-1-yl]amino]acetate (PubChem CID 58496834) has the molecular formula C32H31Cl2NO6S and a molecular weight of 628.57 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-(4-methoxyphenyl)propanoyl]naphthalen-1-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-(4-methoxyphenyl)propanoyl]naphthalen-1-yl]amino]acetate
• PubChem CID: 58496834
• Molecular Formula: C32H31Cl2NO6S
• Molecular Weight: 628.57 g/mol
• Exact Mass: 627.12
• IUPAC Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-(4-methoxyphenyl)propanoyl]naphthalen-1-yl]amino]acetate
• SMILES: COc1ccc(CCC(=O)c2cccc3c(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)cccc23)cc1
• InChI: InChI=1S/C32H31Cl2NO6S/c1-32(2,3)41-31(37)20-35(42(38,39)25-18-22(33)17-23(34)19-25)29-10-6-7-26-27(29)8-5-9-28(26)30(36)16-13-21-11-14-24(40-4)15-12-21/h5-12,14-15,17-19H,13,16,20H2,1-4H3
• InChIKey: YHTLOFNCBIOWJE-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.57
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-(4-methoxyphenyl)propanoyl]naphthalen-1-yl]amino]acetate?

The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-(4-methoxyphenyl)propanoyl]naphthalen-1-yl]amino]acetate (CID 58496834) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-(4-methoxyphenyl)propanoyl]naphthalen-1-yl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-(4-methoxyphenyl)propanoyl]naphthalen-1-yl]amino]acetate?

The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-(4-methoxyphenyl)propanoyl]naphthalen-1-yl]amino]acetate is COc1ccc(CCC(=O)c2cccc3c(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)cccc23)cc1.

What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-(4-methoxyphenyl)propanoyl]naphthalen-1-yl]amino]acetate?

The InChIKey is YHTLOFNCBIOWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2NO6S/c1-32(2,3)41-31(37)20-35(42(38,39)25-18-22(33)17-23(34)19-25)29-10-6-7-26-27(29)8-5-9-28(26)30(36)16-13-21-11-14-24(40-4)15-12-21/h5-12,14-15,17-19H,13,16,20H2,1-4H3.

What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-(4-methoxyphenyl)propanoyl]naphthalen-1-yl]amino]acetate?

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-(4-methoxyphenyl)propanoyl]naphthalen-1-yl]amino]acetate has a molecular weight of 628.57 g/mol, XLogP of 7.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-(4-methoxyphenyl)propanoyl]naphthalen-1-yl]amino]acetate is sourced from PubChem (CID 58496834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).