1-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea

C22H29N3O6S — CID 54638976

About 1-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea

1-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea (PubChem CID 54638976) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is 1-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea
• PubChem CID: 54638976
• Molecular Formula: C22H29N3O6S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.18
• IUPAC Name: 1-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea
• SMILES: COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO
• InChI: InChI=1S/C22H29N3O6S/c1-30-20-10-6-5-9-18(20)24-22(27)25-19-12-11-16(31-21(19)15-26)13-14-23-32(28,29)17-7-3-2-4-8-17/h2-10,16,19,21,23,26H,11-15H2,1H3,(H2,24,25,27)/t16-,19-,21+/m1/s1
• InChIKey: XDPGLRIFEVLTPI-BSIFCXSSSA-N
• XLogP: 2.09
• TPSA: 125.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea?

The IUPAC name of 1-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea (CID 54638976) is 1-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea.

What is the SMILES notation for 1-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea?

The canonical SMILES for 1-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO.

What is the InChIKey of 1-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea?

The InChIKey is XDPGLRIFEVLTPI-BSIFCXSSSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-30-20-10-6-5-9-18(20)24-22(27)25-19-12-11-16(31-21(19)15-26)13-14-23-32(28,29)17-7-3-2-4-8-17/h2-10,16,19,21,23,26H,11-15H2,1H3,(H2,24,25,27)/t16-,19-,21+/m1/s1.

What are the key properties of 1-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea?

1-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea has a molecular weight of 463.56 g/mol, XLogP of 2.09, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 54638976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).