N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide

C23H28N2O7S — CID 54643625

About N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 54643625) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 54643625
• Molecular Formula: C23H28N2O7S
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.16
• IUPAC Name: N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)c3ccc4c(c3)OCO4)O[C@@H]2CO)cc1
• InChI: InChI=1S/C23H28N2O7S/c1-15-2-6-18(7-3-15)33(28,29)25-19-8-5-17(32-22(19)13-26)10-11-24-23(27)16-4-9-20-21(12-16)31-14-30-20/h2-4,6-7,9,12,17,19,22,25-26H,5,8,10-11,13-14H2,1H3,(H,24,27)/t17-,19+,22-/m1/s1
• InChIKey: IMUBJVXNGKHMAP-ZWCUEREDSA-N
• XLogP: 1.73
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 54643625) is N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)c3ccc4c(c3)OCO4)O[C@@H]2CO)cc1.

What is the InChIKey of N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is IMUBJVXNGKHMAP-ZWCUEREDSA-N. The full InChI is InChI=1S/C23H28N2O7S/c1-15-2-6-18(7-3-15)33(28,29)25-19-8-5-17(32-22(19)13-26)10-11-24-23(27)16-4-9-20-21(12-16)31-14-30-20/h2-4,6-7,9,12,17,19,22,25-26H,5,8,10-11,13-14H2,1H3,(H,24,27)/t17-,19+,22-/m1/s1.

What are the key properties of N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?

N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 54643625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).