3-chloro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide

C25H23ClN4O4S — CID 21060690

About 3-chloro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide

3-chloro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide (PubChem CID 21060690) has the molecular formula C25H23ClN4O4S and a molecular weight of 511.00 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-chloro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide
• PubChem CID: 21060690
• Molecular Formula: C25H23ClN4O4S
• Molecular Weight: 511.00 g/mol
• Exact Mass: 510.11
• IUPAC Name: 3-chloro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide
• SMILES: CC(C)(CCl)C(=O)Nc1cccc(NS(=O)(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)c1
• InChI: InChI=1S/C25H23ClN4O4S/c1-25(2,16-26)24(31)27-19-9-6-10-20(15-19)30-35(32,33)21-13-11-18(12-14-21)23-29-28-22(34-23)17-7-4-3-5-8-17/h3-15,30H,16H2,1-2H3,(H,27,31)
• InChIKey: MAWDLXJNIXLDGZ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 114.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.00
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide?

The IUPAC name of 3-chloro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide (CID 21060690) is 3-chloro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide.

What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide?

The canonical SMILES for 3-chloro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide is CC(C)(CCl)C(=O)Nc1cccc(NS(=O)(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)c1.

What is the InChIKey of 3-chloro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide?

The InChIKey is MAWDLXJNIXLDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4S/c1-25(2,16-26)24(31)27-19-9-6-10-20(15-19)30-35(32,33)21-13-11-18(12-14-21)23-29-28-22(34-23)17-7-4-3-5-8-17/h3-15,30H,16H2,1-2H3,(H,27,31).

What are the key properties of 3-chloro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide?

3-chloro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide has a molecular weight of 511.00 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide is sourced from PubChem (CID 21060690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).