(2-fluorophenyl)sulfonyl 6-[(prop-2-enoylamino)methyl]-1-benzofuran-2-carboxylate

C19H14FNO6S — CID 169079070

IUPAC(2-fluorophenyl)sulfonyl 6-[(prop-2-enoylamino)methyl]-1-benzofuran-2-carboxylate
SMILESC=CC(=O)NCc1ccc2cc(C(=O)OS(=O)(=O)c3ccccc3F)oc2c1
InChIInChI=1S/C19H14FNO6S/c1-2-18(22)21-11-12-7-8-13-10-16(26-15(13)9-12)19(23)27-28(24,25)17-6-4-3-5-14(17)20/h2-10H,1,11H2,(H,21,22)
InChIKeyPHZJEYZVXFMWND-UHFFFAOYSA-N
MW403.39 g/mol
LogP2.92
Rot. Bonds6

About (2-fluorophenyl)sulfonyl 6-[(prop-2-enoylamino)methyl]-1-benzofuran-2-carboxylate

(2-fluorophenyl)sulfonyl 6-[(prop-2-enoylamino)methyl]-1-benzofuran-2-carboxylate (PubChem CID 169079070) has the molecular formula C19H14FNO6S and a molecular weight of 403.39 g/mol. Its IUPAC name is (2-fluorophenyl)sulfonyl 6-[(prop-2-enoylamino)methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl)sulfonyl 6-[(prop-2-enoylamino)methyl]-1-benzofuran-2-carboxylate
PubChem CID169079070
Molecular FormulaC19H14FNO6S
Molecular Weight403.39 g/mol
Exact Mass403.05
IUPAC Name(2-fluorophenyl)sulfonyl 6-[(prop-2-enoylamino)methyl]-1-benzofuran-2-carboxylate
SMILESC=CC(=O)NCc1ccc2cc(C(=O)OS(=O)(=O)c3ccccc3F)oc2c1
InChIInChI=1S/C19H14FNO6S/c1-2-18(22)21-11-12-7-8-13-10-16(26-15(13)9-12)19(23)27-28(24,25)17-6-4-3-5-14(17)20/h2-10H,1,11H2,(H,21,22)
InChIKeyPHZJEYZVXFMWND-UHFFFAOYSA-N
XLogP2.92
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_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
6-bromo-N-[(2-fluorophenyl)methyl]-1-benzofuran-2-carboxamide
CID 84577117
methyl 6-(aminomethyl)-1-benzofuran-2-carboxylate
CID 84778259
N-[[2-[3-[[(2-fluorophenyl)sulfonylamino]carbamoyl]-5-methoxyphenyl]-4-pyridinyl]methyl]prop-2-enamide
CID 176885204
N-(naphthalen-2-ylmethyl)-2-oxoacetamide
CID 54357597
3-[(prop-2-enoylamino)methyl]benzamide
CID 61250831
N-[[2-fluoro-4-[(prop-2-enoylamino)methyl]phenyl]methyl]-3,5,6-trimethylpyrazine-2-carboxamide
CID 154875184
N-[(4-anilinophenyl)methyl]prop-2-enamide
CID 57298841
methyl 6-fluoro-1-benzofuran-2-carboxylate
CID 118988296
2-(prop-2-enoylamino)ethyl N-benzylcarbamate
CID 166676407
N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 57203958

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)sulfonyl 6-[(prop-2-enoylamino)methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of (2-fluorophenyl)sulfonyl 6-[(prop-2-enoylamino)methyl]-1-benzofuran-2-carboxylate (CID 169079070) is (2-fluorophenyl)sulfonyl 6-[(prop-2-enoylamino)methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for (2-fluorophenyl)sulfonyl 6-[(prop-2-enoylamino)methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for (2-fluorophenyl)sulfonyl 6-[(prop-2-enoylamino)methyl]-1-benzofuran-2-carboxylate is C=CC(=O)NCc1ccc2cc(C(=O)OS(=O)(=O)c3ccccc3F)oc2c1.
What is the InChIKey of (2-fluorophenyl)sulfonyl 6-[(prop-2-enoylamino)methyl]-1-benzofuran-2-carboxylate?
The InChIKey is PHZJEYZVXFMWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNO6S/c1-2-18(22)21-11-12-7-8-13-10-16(26-15(13)9-12)19(23)27-28(24,25)17-6-4-3-5-14(17)20/h2-10H,1,11H2,(H,21,22).
What are the key properties of (2-fluorophenyl)sulfonyl 6-[(prop-2-enoylamino)methyl]-1-benzofuran-2-carboxylate?
(2-fluorophenyl)sulfonyl 6-[(prop-2-enoylamino)methyl]-1-benzofuran-2-carboxylate has a molecular weight of 403.39 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)sulfonyl 6-[(prop-2-enoylamino)methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 169079070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).