tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(3-pyridin-3-ylpropanoyl)naphthalen-1-yl]amino]acetate

C30H28Cl2N2O5S — CID 58497016

About tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(3-pyridin-3-ylpropanoyl)naphthalen-1-yl]amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(3-pyridin-3-ylpropanoyl)naphthalen-1-yl]amino]acetate (PubChem CID 58497016) has the molecular formula C30H28Cl2N2O5S and a molecular weight of 599.54 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(3-pyridin-3-ylpropanoyl)naphthalen-1-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(3-pyridin-3-ylpropanoyl)naphthalen-1-yl]amino]acetate
• PubChem CID: 58497016
• Molecular Formula: C30H28Cl2N2O5S
• Molecular Weight: 599.54 g/mol
• Exact Mass: 598.11
• IUPAC Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(3-pyridin-3-ylpropanoyl)naphthalen-1-yl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CN(c1cccc2c(C(=O)CCc3cccnc3)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C30H28Cl2N2O5S/c1-30(2,3)39-29(36)19-34(40(37,38)23-16-21(31)15-22(32)17-23)27-11-5-8-24-25(27)9-4-10-26(24)28(35)13-12-20-7-6-14-33-18-20/h4-11,14-18H,12-13,19H2,1-3H3
• InChIKey: TWSPUYIFJOCMCW-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.54
LogP ≤ 5	6.89
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-pyridin-3-ylpropanoyl)naphthalen-1-yl]amino]acetate?

The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(3-pyridin-3-ylpropanoyl)naphthalen-1-yl]amino]acetate (CID 58497016) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(3-pyridin-3-ylpropanoyl)naphthalen-1-yl]amino]acetate.

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

The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(3-pyridin-3-ylpropanoyl)naphthalen-1-yl]amino]acetate is CC(C)(C)OC(=O)CN(c1cccc2c(C(=O)CCc3cccnc3)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1.

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

The InChIKey is TWSPUYIFJOCMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N2O5S/c1-30(2,3)39-29(36)19-34(40(37,38)23-16-21(31)15-22(32)17-23)27-11-5-8-24-25(27)9-4-10-26(24)28(35)13-12-20-7-6-14-33-18-20/h4-11,14-18H,12-13,19H2,1-3H3.

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(3-pyridin-3-ylpropanoyl)naphthalen-1-yl]amino]acetate has a molecular weight of 599.54 g/mol, XLogP of 6.89, 9 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-pyridin-3-ylpropanoyl)naphthalen-1-yl]amino]acetate is sourced from PubChem (CID 58497016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).