1-(3-fluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrole-3-carbaldehyde

C18H11F4NO4S — CID 135353595

IUPAC1-(3-fluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrole-3-carbaldehyde
SMILESCOc1c(C=O)cn(S(=O)(=O)c2cccc(F)c2)c1-c1c(F)cc(F)cc1F
InChIInChI=1S/C18H11F4NO4S/c1-27-18-10(9-24)8-23(28(25,26)13-4-2-3-11(19)5-13)17(18)16-14(21)6-12(20)7-15(16)22/h2-9H,1H3
InChIKeyAPDICUAPBUUDMH-UHFFFAOYSA-N
MW413.35 g/mol
LogP3.77
Rot. Bonds5

About 1-(3-fluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrole-3-carbaldehyde

1-(3-fluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrole-3-carbaldehyde (PubChem CID 135353595) has the molecular formula C18H11F4NO4S and a molecular weight of 413.35 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrole-3-carbaldehyde
PubChem CID135353595
Molecular FormulaC18H11F4NO4S
Molecular Weight413.35 g/mol
Exact Mass413.03
IUPAC Name1-(3-fluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrole-3-carbaldehyde
SMILESCOc1c(C=O)cn(S(=O)(=O)c2cccc(F)c2)c1-c1c(F)cc(F)cc1F
InChIInChI=1S/C18H11F4NO4S/c1-27-18-10(9-24)8-23(28(25,26)13-4-2-3-11(19)5-13)17(18)16-14(21)6-12(20)7-15(16)22/h2-9H,1H3
InChIKeyAPDICUAPBUUDMH-UHFFFAOYSA-N
XLogP3.77
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-difluorophenyl)-4-methoxy-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde
CID 164883824
1-[5-(2,6-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 135353590
1-[1-(3-chlorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 122662115
1-[1-(3,4-difluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 122656850
4-cyclopropyl-5-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carbaldehyde
CID 178134450
1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 130454904
methyl 4-methoxy-1-pyridin-3-ylsulfonyl-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate
CID 164883843
1-(benzenesulfonyl)-5-fluoroindole-3-carbaldehyde
CID 151908022
1-[5-(2,5-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 122656862
methyl 4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate
CID 164883831
methyl 4-cyclopropyl-5-(2-fluoro-6-methoxyphenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carboxylate
CID 178134437
1-(benzenesulfonyl)-6-fluoroindole-4-carbaldehyde
CID 86618242

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrole-3-carbaldehyde?
The IUPAC name of 1-(3-fluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrole-3-carbaldehyde (CID 135353595) is 1-(3-fluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(3-fluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 1-(3-fluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrole-3-carbaldehyde is COc1c(C=O)cn(S(=O)(=O)c2cccc(F)c2)c1-c1c(F)cc(F)cc1F.
What is the InChIKey of 1-(3-fluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrole-3-carbaldehyde?
The InChIKey is APDICUAPBUUDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4NO4S/c1-27-18-10(9-24)8-23(28(25,26)13-4-2-3-11(19)5-13)17(18)16-14(21)6-12(20)7-15(16)22/h2-9H,1H3.
What are the key properties of 1-(3-fluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrole-3-carbaldehyde?
1-(3-fluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrole-3-carbaldehyde has a molecular weight of 413.35 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 135353595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).