1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide

C22H17ClF3N3O4S2 — CID 77193873

About 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide

1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide (PubChem CID 77193873) has the molecular formula C22H17ClF3N3O4S2 and a molecular weight of 543.98 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide
• PubChem CID: 77193873
• Molecular Formula: C22H17ClF3N3O4S2
• Molecular Weight: 543.98 g/mol
• Exact Mass: 543.03
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide
• SMILES: O=C(NCc1cc(-c2ccc(OC(F)(F)F)cc2)ccn1)C1C=CCN1S(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C22H17ClF3N3O4S2/c23-19-7-8-20(34-19)35(31,32)29-11-1-2-18(29)21(30)28-13-16-12-15(9-10-27-16)14-3-5-17(6-4-14)33-22(24,25)26/h1-10,12,18H,11,13H2,(H,28,30)
• InChIKey: FPWWIDHYHMMOGS-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.98
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide (CID 77193873) is 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide is O=C(NCc1cc(-c2ccc(OC(F)(F)F)cc2)ccn1)C1C=CCN1S(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide?

The InChIKey is FPWWIDHYHMMOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O4S2/c23-19-7-8-20(34-19)35(31,32)29-11-1-2-18(29)21(30)28-13-16-12-15(9-10-27-16)14-3-5-17(6-4-14)33-22(24,25)26/h1-10,12,18H,11,13H2,(H,28,30).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide?

1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 543.98 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 77193873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).