(2R,4R)-4-(1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide

C32H33FN2O8S — CID 6668984

IUPAC(2R,4R)-4-(1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@H]2C[C@@H](c3coc4ccccc34)C=C(C(=O)NCc3ccc(F)cc3)O2)cc1
InChIInChI=1S/C32H33FN2O8S/c1-40-25-10-12-26(13-11-25)44(38,39)35(14-16-36)15-17-41-31-19-23(28-21-42-29-5-3-2-4-27(28)29)18-30(43-31)32(37)34-20-22-6-8-24(33)9-7-22/h2-13,18,21,23,31,36H,14-17,19-20H2,1H3,(H,34,37)/t23-,31+/m0/s1
InChIKeyQQUKKEMPKNPYJW-GTYOFVGBSA-N
MW624.69 g/mol
LogP4.31
Rot. Bonds13

About (2R,4R)-4-(1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide

(2R,4R)-4-(1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668984) has the molecular formula C32H33FN2O8S and a molecular weight of 624.69 g/mol. Its IUPAC name is (2R,4R)-4-(1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-(1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668984
Molecular FormulaC32H33FN2O8S
Molecular Weight624.69 g/mol
Exact Mass624.19
IUPAC Name(2R,4R)-4-(1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@H]2C[C@@H](c3coc4ccccc34)C=C(C(=O)NCc3ccc(F)cc3)O2)cc1
InChIInChI=1S/C32H33FN2O8S/c1-40-25-10-12-26(13-11-25)44(38,39)35(14-16-36)15-17-41-31-19-23(28-21-42-29-5-3-2-4-27(28)29)18-30(43-31)32(37)34-20-22-6-8-24(33)9-7-22/h2-13,18,21,23,31,36H,14-17,19-20H2,1H3,(H,34,37)/t23-,31+/m0/s1
InChIKeyQQUKKEMPKNPYJW-GTYOFVGBSA-N
XLogP4.31
TPSA127.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.69
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,4R)-4-(1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4R)-4-(1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668984) is (2R,4R)-4-(1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,4R)-4-(1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4R)-4-(1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@H]2C[C@@H](c3coc4ccccc34)C=C(C(=O)NCc3ccc(F)cc3)O2)cc1.
What is the InChIKey of (2R,4R)-4-(1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is QQUKKEMPKNPYJW-GTYOFVGBSA-N. The full InChI is InChI=1S/C32H33FN2O8S/c1-40-25-10-12-26(13-11-25)44(38,39)35(14-16-36)15-17-41-31-19-23(28-21-42-29-5-3-2-4-27(28)29)18-30(43-31)32(37)34-20-22-6-8-24(33)9-7-22/h2-13,18,21,23,31,36H,14-17,19-20H2,1H3,(H,34,37)/t23-,31+/m0/s1.
What are the key properties of (2R,4R)-4-(1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4R)-4-(1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 624.69 g/mol, XLogP of 4.31, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).