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

C27H35FN2O7S — CID 6668818

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

(2S,4R)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668818) has the molecular formula C27H35FN2O7S and a molecular weight of 550.65 g/mol. Its IUPAC name is (2S,4R)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6668818
• Molecular Formula: C27H35FN2O7S
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.21
• IUPAC Name: (2S,4R)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](C(C)C)C=C(C(=O)NCc3ccc(F)cc3)O2)cc1
• InChI: InChI=1S/C27H35FN2O7S/c1-19(2)21-16-25(27(32)29-18-20-4-6-22(28)7-5-20)37-26(17-21)36-15-13-30(12-14-31)38(33,34)24-10-8-23(35-3)9-11-24/h4-11,16,19,21,26,31H,12-15,17-18H2,1-3H3,(H,29,32)/t21-,26+/m1/s1
• InChIKey: XGXSCRWMSNTGKS-RLWLMLJZSA-N
• XLogP: 3.05
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668818) is (2S,4R)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,4R)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](C(C)C)C=C(C(=O)NCc3ccc(F)cc3)O2)cc1.

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

The InChIKey is XGXSCRWMSNTGKS-RLWLMLJZSA-N. The full InChI is InChI=1S/C27H35FN2O7S/c1-19(2)21-16-25(27(32)29-18-20-4-6-22(28)7-5-20)37-26(17-21)36-15-13-30(12-14-31)38(33,34)24-10-8-23(35-3)9-11-24/h4-11,16,19,21,26,31H,12-15,17-18H2,1-3H3,(H,29,32)/t21-,26+/m1/s1.

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

(2S,4R)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 550.65 g/mol, XLogP of 3.05, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).