(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-N-pyridin-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

C31H31N3O9S — CID 23930806

About (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-N-pyridin-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-N-pyridin-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23930806) has the molecular formula C31H31N3O9S and a molecular weight of 621.67 g/mol. Its IUPAC name is (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-N-pyridin-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-N-pyridin-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 23930806
• Molecular Formula: C31H31N3O9S
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.18
• IUPAC Name: (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-N-pyridin-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3coc4ccccc4c3=O)C=C(C(=O)Nc3cccnc3)O2)cc1
• InChI: InChI=1S/C31H31N3O9S/c1-40-23-8-10-24(11-9-23)44(38,39)34(13-15-35)14-16-41-29-18-21(26-20-42-27-7-3-2-6-25(27)30(26)36)17-28(43-29)31(37)33-22-5-4-12-32-19-22/h2-12,17,19-21,29,35H,13-16,18H2,1H3,(H,33,37)/t21-,29+/m1/s1
• InChIKey: KLVGTSJWRJAJBS-PBBNMVCDSA-N
• XLogP: 3.25
• TPSA: 157.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-N-pyridin-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 23930806) is (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-N-pyridin-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

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

The canonical SMILES for (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-N-pyridin-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3coc4ccccc4c3=O)C=C(C(=O)Nc3cccnc3)O2)cc1.

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

The InChIKey is KLVGTSJWRJAJBS-PBBNMVCDSA-N. The full InChI is InChI=1S/C31H31N3O9S/c1-40-23-8-10-24(11-9-23)44(38,39)34(13-15-35)14-16-41-29-18-21(26-20-42-27-7-3-2-6-25(27)30(26)36)17-28(43-29)31(37)33-22-5-4-12-32-19-22/h2-12,17,19-21,29,35H,13-16,18H2,1H3,(H,33,37)/t21-,29+/m1/s1.

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

(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-N-pyridin-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 621.67 g/mol, XLogP of 3.25, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-N-pyridin-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23930806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).