N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzenesulfonamide

C37H37N3O8S — CID 15374123

About N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzenesulfonamide

N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzenesulfonamide (PubChem CID 15374123) has the molecular formula C37H37N3O8S and a molecular weight of 683.78 g/mol. Its IUPAC name is N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzenesulfonamide
• PubChem CID: 15374123
• Molecular Formula: C37H37N3O8S
• Molecular Weight: 683.78 g/mol
• Exact Mass: 683.23
• IUPAC Name: N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzenesulfonamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NS(=O)(=O)c4ccc(C)cc4)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H37N3O8S/c1-25-9-19-31(20-10-25)49(43,44)39-34-21-22-40(36(42)38-34)35-23-32(41)33(48-35)24-47-37(26-7-5-4-6-8-26,27-11-15-29(45-2)16-12-27)28-13-17-30(46-3)18-14-28/h4-22,32-33,35,41H,23-24H2,1-3H3,(H,38,39,42)/t32-,33+,35+/m0/s1
• InChIKey: BWRAQNNDBBAIEJ-VUHKNJSWSA-N
• XLogP: 5.03
• TPSA: 138.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.78
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzenesulfonamide (CID 15374123) is N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzenesulfonamide is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NS(=O)(=O)c4ccc(C)cc4)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzenesulfonamide?

The InChIKey is BWRAQNNDBBAIEJ-VUHKNJSWSA-N. The full InChI is InChI=1S/C37H37N3O8S/c1-25-9-19-31(20-10-25)49(43,44)39-34-21-22-40(36(42)38-34)35-23-32(41)33(48-35)24-47-37(26-7-5-4-6-8-26,27-11-15-29(45-2)16-12-27)28-13-17-30(46-3)18-14-28/h4-22,32-33,35,41H,23-24H2,1-3H3,(H,38,39,42)/t32-,33+,35+/m0/s1.

What are the key properties of N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzenesulfonamide?

N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzenesulfonamide has a molecular weight of 683.78 g/mol, XLogP of 5.03, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 15374123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).