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

C27H28Cl2N2O5S — CID 58496869

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyrrolidine-1-carbonyl)naphthalen-2-yl]amino]acetate (PubChem CID 58496869) has the molecular formula C27H28Cl2N2O5S and a molecular weight of 563.50 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyrrolidine-1-carbonyl)naphthalen-2-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyrrolidine-1-carbonyl)naphthalen-2-yl]amino]acetate
• PubChem CID: 58496869
• Molecular Formula: C27H28Cl2N2O5S
• Molecular Weight: 563.50 g/mol
• Exact Mass: 562.11
• IUPAC Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyrrolidine-1-carbonyl)naphthalen-2-yl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CN(c1ccc2c(C(=O)N3CCCC3)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C27H28Cl2N2O5S/c1-27(2,3)36-25(32)17-31(37(34,35)22-15-19(28)14-20(29)16-22)21-9-10-23-18(13-21)7-6-8-24(23)26(33)30-11-4-5-12-30/h6-10,13-16H,4-5,11-12,17H2,1-3H3
• InChIKey: GTYRCFDNXYICIS-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.50
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyrrolidine-1-carbonyl)naphthalen-2-yl]amino]acetate (CID 58496869) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyrrolidine-1-carbonyl)naphthalen-2-yl]amino]acetate.

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

The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyrrolidine-1-carbonyl)naphthalen-2-yl]amino]acetate is CC(C)(C)OC(=O)CN(c1ccc2c(C(=O)N3CCCC3)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.

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

The InChIKey is GTYRCFDNXYICIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O5S/c1-27(2,3)36-25(32)17-31(37(34,35)22-15-19(28)14-20(29)16-22)21-9-10-23-18(13-21)7-6-8-24(23)26(33)30-11-4-5-12-30/h6-10,13-16H,4-5,11-12,17H2,1-3H3.

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyrrolidine-1-carbonyl)naphthalen-2-yl]amino]acetate has a molecular weight of 563.50 g/mol, XLogP of 5.92, 6 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-(pyrrolidine-1-carbonyl)naphthalen-2-yl]amino]acetate is sourced from PubChem (CID 58496869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).