N-(2-fluorophenyl)sulfonyl-6-(1-prop-2-enoylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide

C22H19FN2O5S — CID 169078825

IUPACN-(2-fluorophenyl)sulfonyl-6-(1-prop-2-enoylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide
SMILESC=CC(=O)N1CCC(c2ccc3cc(C(=O)NS(=O)(=O)c4ccccc4F)oc3c2)C1
InChIInChI=1S/C22H19FN2O5S/c1-2-21(26)25-10-9-16(13-25)14-7-8-15-12-19(30-18(15)11-14)22(27)24-31(28,29)20-6-4-3-5-17(20)23/h2-8,11-12,16H,1,9-10,13H2,(H,24,27)
InChIKeyOAMISSKYJGEBQC-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.19
Rot. Bonds5

About N-(2-fluorophenyl)sulfonyl-6-(1-prop-2-enoylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide

N-(2-fluorophenyl)sulfonyl-6-(1-prop-2-enoylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide (PubChem CID 169078825) has the molecular formula C22H19FN2O5S and a molecular weight of 442.47 g/mol. Its IUPAC name is N-(2-fluorophenyl)sulfonyl-6-(1-prop-2-enoylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)sulfonyl-6-(1-prop-2-enoylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide
PubChem CID169078825
Molecular FormulaC22H19FN2O5S
Molecular Weight442.47 g/mol
Exact Mass442.10
IUPAC NameN-(2-fluorophenyl)sulfonyl-6-(1-prop-2-enoylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide
SMILESC=CC(=O)N1CCC(c2ccc3cc(C(=O)NS(=O)(=O)c4ccccc4F)oc3c2)C1
InChIInChI=1S/C22H19FN2O5S/c1-2-21(26)25-10-9-16(13-25)14-7-8-15-12-19(30-18(15)11-14)22(27)24-31(28,29)20-6-4-3-5-17(20)23/h2-8,11-12,16H,1,9-10,13H2,(H,24,27)
InChIKeyOAMISSKYJGEBQC-UHFFFAOYSA-N
XLogP3.19
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 169078967
N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 170168353
(2-fluorophenyl)sulfonyl 6-[(prop-2-enoylamino)methyl]-1-benzofuran-2-carboxylate
CID 169079070
N'-(2-fluorophenyl)sulfonyl-3-methyl-5-[4-(1-prop-2-enoylpiperidin-4-yl)pyrazol-1-yl]benzohydrazide
CID 169079107
6-cyclopropyl-4-fluoro-N-(2-propoxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 166596093
1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 151723731
1-[4-(1-benzofuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]prop-2-en-1-one
CID 172889664
N-(2-chlorophenyl)sulfonyl-6-propan-2-yl-1-benzofuran-2-carboxamide
CID 166596519
6-(dimethylamino)-5-fluoro-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 155234224
N-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]-2-fluorobenzenesulfonamide
CID 119381616
ethyl 4-(1-benzofuran-2-carbonylamino)piperidine-1-carboxylate
CID 31843225
1-(2-phenyl-1,4-oxazepan-4-yl)prop-2-en-1-one
CID 126814843

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)sulfonyl-6-(1-prop-2-enoylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(2-fluorophenyl)sulfonyl-6-(1-prop-2-enoylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide (CID 169078825) is N-(2-fluorophenyl)sulfonyl-6-(1-prop-2-enoylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)sulfonyl-6-(1-prop-2-enoylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)sulfonyl-6-(1-prop-2-enoylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide is C=CC(=O)N1CCC(c2ccc3cc(C(=O)NS(=O)(=O)c4ccccc4F)oc3c2)C1.
What is the InChIKey of N-(2-fluorophenyl)sulfonyl-6-(1-prop-2-enoylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide?
The InChIKey is OAMISSKYJGEBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O5S/c1-2-21(26)25-10-9-16(13-25)14-7-8-15-12-19(30-18(15)11-14)22(27)24-31(28,29)20-6-4-3-5-17(20)23/h2-8,11-12,16H,1,9-10,13H2,(H,24,27).
What are the key properties of N-(2-fluorophenyl)sulfonyl-6-(1-prop-2-enoylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide?
N-(2-fluorophenyl)sulfonyl-6-(1-prop-2-enoylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide has a molecular weight of 442.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)sulfonyl-6-(1-prop-2-enoylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 169078825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).