N-[3-chloro-4-[5-[3-[[4-(diethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide

C31H28ClN7O5S — CID 155543061

About N-[3-chloro-4-[5-[3-[[4-(diethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide

N-[3-chloro-4-[5-[3-[[4-(diethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide (PubChem CID 155543061) has the molecular formula C31H28ClN7O5S and a molecular weight of 646.13 g/mol. Its IUPAC name is N-[3-chloro-4-[5-[3-[[4-(diethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[5-[3-[[4-(diethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 155543061
• Molecular Formula: C31H28ClN7O5S
• Molecular Weight: 646.13 g/mol
• Exact Mass: 645.16
• IUPAC Name: N-[3-chloro-4-[5-[3-[[4-(diethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
• SMILES: CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1
• InChI: InChI=1S/C31H28ClN7O5S/c1-3-39(4-2)31(41)35-22-10-13-25(14-11-22)45(42,43)38-24-9-5-7-20(17-24)30-36-28(37-44-30)26-15-12-23(18-27(26)32)34-29(40)21-8-6-16-33-19-21/h5-19,38H,3-4H2,1-2H3,(H,34,40)(H,35,41)
• InChIKey: DUIKKXOWBKEFEC-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 159.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.13
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[5-[3-[[4-(diethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide (CID 155543061) is N-[3-chloro-4-[5-[3-[[4-(diethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[3-chloro-4-[5-[3-[[4-(diethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide is CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1.

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

The InChIKey is DUIKKXOWBKEFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN7O5S/c1-3-39(4-2)31(41)35-22-10-13-25(14-11-22)45(42,43)38-24-9-5-7-20(17-24)30-36-28(37-44-30)26-15-12-23(18-27(26)32)34-29(40)21-8-6-16-33-19-21/h5-19,38H,3-4H2,1-2H3,(H,34,40)(H,35,41).

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

N-[3-chloro-4-[5-[3-[[4-(diethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 646.13 g/mol, XLogP of 6.38, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[5-[3-[[4-(diethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155543061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).