tert-butyl N-[5-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfonyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate

C21H29ClN4O6S — CID 3375020

About tert-butyl N-[5-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfonyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate

tert-butyl N-[5-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfonyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate (PubChem CID 3375020) has the molecular formula C21H29ClN4O6S and a molecular weight of 501.01 g/mol. Its IUPAC name is tert-butyl N-[5-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfonyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfonyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate
• PubChem CID: 3375020
• Molecular Formula: C21H29ClN4O6S
• Molecular Weight: 501.01 g/mol
• Exact Mass: 500.15
• IUPAC Name: tert-butyl N-[5-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfonyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate
• SMILES: Cc1c(Cl)cccc1NC(=O)CS(=O)(=O)c1nnc(CCCCCNC(=O)OC(C)(C)C)o1
• InChI: InChI=1S/C21H29ClN4O6S/c1-14-15(22)9-8-10-16(14)24-17(27)13-33(29,30)20-26-25-18(31-20)11-6-5-7-12-23-19(28)32-21(2,3)4/h8-10H,5-7,11-13H2,1-4H3,(H,23,28)(H,24,27)
• InChIKey: MJVAIBSVSYOZEK-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 140.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.01
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfonyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate?

The IUPAC name of tert-butyl N-[5-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfonyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate (CID 3375020) is tert-butyl N-[5-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfonyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfonyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfonyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate is Cc1c(Cl)cccc1NC(=O)CS(=O)(=O)c1nnc(CCCCCNC(=O)OC(C)(C)C)o1.

What is the InChIKey of tert-butyl N-[5-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfonyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate?

The InChIKey is MJVAIBSVSYOZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O6S/c1-14-15(22)9-8-10-16(14)24-17(27)13-33(29,30)20-26-25-18(31-20)11-6-5-7-12-23-19(28)32-21(2,3)4/h8-10H,5-7,11-13H2,1-4H3,(H,23,28)(H,24,27).

What are the key properties of tert-butyl N-[5-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfonyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate?

tert-butyl N-[5-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfonyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate has a molecular weight of 501.01 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfonyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate is sourced from PubChem (CID 3375020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).