N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]-1-prop-2-enoylpiperidine-4-carboxamide

C25H24FN3O6S — CID 169078967

IUPACN-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)NCc2ccc3cc(C(=O)NS(=O)(=O)c4ccccc4F)oc3c2)CC1
InChIInChI=1S/C25H24FN3O6S/c1-2-23(30)29-11-9-17(10-12-29)24(31)27-15-16-7-8-18-14-21(35-20(18)13-16)25(32)28-36(33,34)22-6-4-3-5-19(22)26/h2-8,13-14,17H,1,9-12,15H2,(H,27,31)(H,28,32)
InChIKeyIDFLADYFJLTFFX-UHFFFAOYSA-N
MW513.55 g/mol
LogP2.73
Rot. Bonds7

About N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]-1-prop-2-enoylpiperidine-4-carboxamide

N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]-1-prop-2-enoylpiperidine-4-carboxamide (PubChem CID 169078967) has the molecular formula C25H24FN3O6S and a molecular weight of 513.55 g/mol. Its IUPAC name is N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]-1-prop-2-enoylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]-1-prop-2-enoylpiperidine-4-carboxamide
PubChem CID169078967
Molecular FormulaC25H24FN3O6S
Molecular Weight513.55 g/mol
Exact Mass513.14
IUPAC NameN-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)NCc2ccc3cc(C(=O)NS(=O)(=O)c4ccccc4F)oc3c2)CC1
InChIInChI=1S/C25H24FN3O6S/c1-2-23(30)29-11-9-17(10-12-29)24(31)27-15-16-7-8-18-14-21(35-20(18)13-16)25(32)28-36(33,34)22-6-4-3-5-19(22)26/h2-8,13-14,17H,1,9-12,15H2,(H,27,31)(H,28,32)
InChIKeyIDFLADYFJLTFFX-UHFFFAOYSA-N
XLogP2.73
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluorophenyl)sulfonyl-6-(1-prop-2-enoylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide
CID 169078825
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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 17498076
(3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 170709592
N-[(3-fluoro-4-methylphenyl)methyl]-1-(2-methylsulfonylbenzoyl)piperidine-4-carboxamide
CID 55964211
N-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 166405641
1-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 36941048
N-[(3-fluoro-4-methylphenyl)methyl]-1-[2-(4-sulfamoylphenyl)acetyl]piperidine-4-carboxamide
CID 56553008
N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 166404777
N-[(4-chlorophenyl)methyl]-1-(2-fluorobenzoyl)piperidine-4-carboxamide
CID 17019078
1-[(2R)-2-aminopropanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 119287979

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]-1-prop-2-enoylpiperidine-4-carboxamide?
The IUPAC name of N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]-1-prop-2-enoylpiperidine-4-carboxamide (CID 169078967) is N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]-1-prop-2-enoylpiperidine-4-carboxamide.
What is the SMILES notation for N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]-1-prop-2-enoylpiperidine-4-carboxamide?
The canonical SMILES for N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]-1-prop-2-enoylpiperidine-4-carboxamide is C=CC(=O)N1CCC(C(=O)NCc2ccc3cc(C(=O)NS(=O)(=O)c4ccccc4F)oc3c2)CC1.
What is the InChIKey of N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]-1-prop-2-enoylpiperidine-4-carboxamide?
The InChIKey is IDFLADYFJLTFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O6S/c1-2-23(30)29-11-9-17(10-12-29)24(31)27-15-16-7-8-18-14-21(35-20(18)13-16)25(32)28-36(33,34)22-6-4-3-5-19(22)26/h2-8,13-14,17H,1,9-12,15H2,(H,27,31)(H,28,32).
What are the key properties of N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]-1-prop-2-enoylpiperidine-4-carboxamide?
N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]-1-prop-2-enoylpiperidine-4-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]-1-prop-2-enoylpiperidine-4-carboxamide is sourced from PubChem (CID 169078967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).