(2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-4-(4-fluorophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide

C30H37FN2O7S — CID 23958553

About (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-4-(4-fluorophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-4-(4-fluorophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23958553) has the molecular formula C30H37FN2O7S and a molecular weight of 588.70 g/mol. Its IUPAC name is (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-4-(4-fluorophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-4-(4-fluorophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 23958553
• Molecular Formula: C30H37FN2O7S
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.23
• IUPAC Name: (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-4-(4-fluorophenyl)-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](c3ccc(F)cc3)C=C(C(=O)NC3CC4CCC3C4)O2)cc1
• InChI: InChI=1S/C30H37FN2O7S/c1-38-25-8-10-26(11-9-25)41(36,37)33(12-14-34)13-15-39-29-19-23(21-4-6-24(31)7-5-21)18-28(40-29)30(35)32-27-17-20-2-3-22(27)16-20/h4-11,18,20,22-23,27,29,34H,2-3,12-17,19H2,1H3,(H,32,35)/t20?,22?,23-,27?,29+/m1/s1
• InChIKey: FKVAILCHVCDPRN-LINFQXISSA-N
• XLogP: 3.55
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-4-(4-fluorophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-4-(4-fluorophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 23958553) is (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-4-(4-fluorophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-4-(4-fluorophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-4-(4-fluorophenyl)-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](c3ccc(F)cc3)C=C(C(=O)NC3CC4CCC3C4)O2)cc1.

What is the InChIKey of (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-4-(4-fluorophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is FKVAILCHVCDPRN-LINFQXISSA-N. The full InChI is InChI=1S/C30H37FN2O7S/c1-38-25-8-10-26(11-9-25)41(36,37)33(12-14-34)13-15-39-29-19-23(21-4-6-24(31)7-5-21)18-28(40-29)30(35)32-27-17-20-2-3-22(27)16-20/h4-11,18,20,22-23,27,29,34H,2-3,12-17,19H2,1H3,(H,32,35)/t20?,22?,23-,27?,29+/m1/s1.

What are the key properties of (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-4-(4-fluorophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-4-(4-fluorophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 588.70 g/mol, XLogP of 3.55, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-(2-bicyclo[2.2.1]heptanyl)-4-(4-fluorophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23958553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).