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

C29H30Cl2N4O6S — CID 123478897

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

butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]naphthalen-2-yl]amino]acetate (PubChem CID 123478897) has the molecular formula C29H30Cl2N4O6S and a molecular weight of 633.55 g/mol. Its IUPAC name is butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]naphthalen-2-yl]amino]acetate.

Molecular Properties

• Compound Name: butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]naphthalen-2-yl]amino]acetate
• PubChem CID: 123478897
• Molecular Formula: C29H30Cl2N4O6S
• Molecular Weight: 633.55 g/mol
• Exact Mass: 632.13
• IUPAC Name: butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]naphthalen-2-yl]amino]acetate
• SMILES: CCCCOC(=O)CN(c1ccc2c(-c3noc(CN4CCOCC4)n3)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C29H30Cl2N4O6S/c1-2-3-11-40-28(36)19-35(42(37,38)24-16-21(30)15-22(31)17-24)23-7-8-25-20(14-23)5-4-6-26(25)29-32-27(41-33-29)18-34-9-12-39-13-10-34/h4-8,14-17H,2-3,9-13,18-19H2,1H3
• InChIKey: NHYLUUVPSIDCTC-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 115.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.55
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]naphthalen-2-yl]amino]acetate (CID 123478897) is butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]naphthalen-2-yl]amino]acetate.

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

The canonical SMILES for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]naphthalen-2-yl]amino]acetate is CCCCOC(=O)CN(c1ccc2c(-c3noc(CN4CCOCC4)n3)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.

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

The InChIKey is NHYLUUVPSIDCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N4O6S/c1-2-3-11-40-28(36)19-35(42(37,38)24-16-21(30)15-22(31)17-24)23-7-8-25-20(14-23)5-4-6-26(25)29-32-27(41-33-29)18-34-9-12-39-13-10-34/h4-8,14-17H,2-3,9-13,18-19H2,1H3.

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

butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]naphthalen-2-yl]amino]acetate has a molecular weight of 633.55 g/mol, XLogP of 5.57, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]naphthalen-2-yl]amino]acetate is sourced from PubChem (CID 123478897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).