(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-benzyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide

C31H34N2O9S — CID 6669373

About (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-benzyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide

(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-benzyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6669373) has the molecular formula C31H34N2O9S and a molecular weight of 610.69 g/mol. Its IUPAC name is (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-benzyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-benzyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6669373
• Molecular Formula: C31H34N2O9S
• Molecular Weight: 610.69 g/mol
• Exact Mass: 610.20
• IUPAC Name: (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-benzyl-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](c3ccc4c(c3)OCO4)C=C(C(=O)NCc3ccccc3)O2)cc1
• InChI: InChI=1S/C31H34N2O9S/c1-38-25-8-10-26(11-9-25)43(36,37)33(13-15-34)14-16-39-30-19-24(23-7-12-27-28(17-23)41-21-40-27)18-29(42-30)31(35)32-20-22-5-3-2-4-6-22/h2-12,17-18,24,30,34H,13-16,19-21H2,1H3,(H,32,35)/t24-,30+/m0/s1
• InChIKey: WKUFXEYJLXPPSQ-QABMSTFYSA-N
• XLogP: 3.15
• TPSA: 132.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.69
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-benzyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-benzyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6669373) is (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-benzyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-benzyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-benzyl-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](c3ccc4c(c3)OCO4)C=C(C(=O)NCc3ccccc3)O2)cc1.

What is the InChIKey of (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-benzyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is WKUFXEYJLXPPSQ-QABMSTFYSA-N. The full InChI is InChI=1S/C31H34N2O9S/c1-38-25-8-10-26(11-9-25)43(36,37)33(13-15-34)14-16-39-30-19-24(23-7-12-27-28(17-23)41-21-40-27)18-29(42-30)31(35)32-20-22-5-3-2-4-6-22/h2-12,17-18,24,30,34H,13-16,19-21H2,1H3,(H,32,35)/t24-,30+/m0/s1.

What are the key properties of (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-benzyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-benzyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 610.69 g/mol, XLogP of 3.15, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-benzyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6669373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).