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

C28H35FN2O7S — CID 23760529

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

(2S,4R)-4-cyclobutyl-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23760529) has the molecular formula C28H35FN2O7S and a molecular weight of 562.66 g/mol. Its IUPAC name is (2S,4R)-4-cyclobutyl-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-cyclobutyl-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 23760529
• Molecular Formula: C28H35FN2O7S
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.21
• IUPAC Name: (2S,4R)-4-cyclobutyl-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](C3CCC3)C=C(C(=O)NCc3ccc(F)cc3)O2)cc1
• InChI: InChI=1S/C28H35FN2O7S/c1-36-24-9-11-25(12-10-24)39(34,35)31(13-15-32)14-16-37-27-18-22(21-3-2-4-21)17-26(38-27)28(33)30-19-20-5-7-23(29)8-6-20/h5-12,17,21-22,27,32H,2-4,13-16,18-19H2,1H3,(H,30,33)/t22-,27+/m1/s1
• InChIKey: IJWJEKGEMVGCAN-AMGIVPHBSA-N
• XLogP: 3.20
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-cyclobutyl-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,4R)-4-cyclobutyl-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 23760529) is (2S,4R)-4-cyclobutyl-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 (2S,4R)-4-cyclobutyl-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,4R)-4-cyclobutyl-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](C3CCC3)C=C(C(=O)NCc3ccc(F)cc3)O2)cc1.

What is the InChIKey of (2S,4R)-4-cyclobutyl-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is IJWJEKGEMVGCAN-AMGIVPHBSA-N. The full InChI is InChI=1S/C28H35FN2O7S/c1-36-24-9-11-25(12-10-24)39(34,35)31(13-15-32)14-16-37-27-18-22(21-3-2-4-21)17-26(38-27)28(33)30-19-20-5-7-23(29)8-6-20/h5-12,17,21-22,27,32H,2-4,13-16,18-19H2,1H3,(H,30,33)/t22-,27+/m1/s1.

What are the key properties of (2S,4R)-4-cyclobutyl-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,4R)-4-cyclobutyl-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 562.66 g/mol, XLogP of 3.20, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-cyclobutyl-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23760529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).