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

C22H17ClF3N3O3S2 — CID 77193790

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ccn1)C1C=CCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H17ClF3N3O3S2/c23-19-7-8-20(33-19)34(31,32)29-11-1-2-18(29)21(30)28-13-17-12-15(9-10-27-17)14-3-5-16(6-4-14)22(24,25)26/h1-10,12,18H,11,13H2,(H,28,30)
InChIKeyOEZBFLYNAJFYMK-UHFFFAOYSA-N
MW527.98 g/mol
LogP4.73
Rot. Bonds6

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

1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide (PubChem CID 77193790) has the molecular formula C22H17ClF3N3O3S2 and a molecular weight of 527.98 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide
PubChem CID77193790
Molecular FormulaC22H17ClF3N3O3S2
Molecular Weight527.98 g/mol
Exact Mass527.04
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ccn1)C1C=CCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H17ClF3N3O3S2/c23-19-7-8-20(33-19)34(31,32)29-11-1-2-18(29)21(30)28-13-17-12-15(9-10-27-17)14-3-5-16(6-4-14)22(24,25)26/h1-10,12,18H,11,13H2,(H,28,30)
InChIKeyOEZBFLYNAJFYMK-UHFFFAOYSA-N
XLogP4.73
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.98
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide (CID 77193790) is 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide is O=C(NCc1cc(-c2ccc(C(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-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide?
The InChIKey is OEZBFLYNAJFYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O3S2/c23-19-7-8-20(33-19)34(31,32)29-11-1-2-18(29)21(30)28-13-17-12-15(9-10-27-17)14-3-5-16(6-4-14)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-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide?
1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 527.98 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 77193790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).