3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea

C31H35ClN4O8S — CID 44502564

About 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea

3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea (PubChem CID 44502564) has the molecular formula C31H35ClN4O8S and a molecular weight of 659.16 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
• PubChem CID: 44502564
• Molecular Formula: C31H35ClN4O8S
• Molecular Weight: 659.16 g/mol
• Exact Mass: 658.19
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
• SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H35ClN4O8S/c1-19-15-36(20(2)17-37)30(38)13-21-12-24(34-45(40,41)25-8-4-22(32)5-9-25)7-10-26(21)44-29(19)16-35(3)31(39)33-23-6-11-27-28(14-23)43-18-42-27/h4-12,14,19-20,29,34,37H,13,15-18H2,1-3H3,(H,33,39)/t19-,20-,29-/m1/s1
• InChIKey: OQYMEUMOILYBGJ-NIAOJTHTSA-N
• XLogP: 4.18
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.16
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea (CID 44502564) is 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea is C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea?

The InChIKey is OQYMEUMOILYBGJ-NIAOJTHTSA-N. The full InChI is InChI=1S/C31H35ClN4O8S/c1-19-15-36(20(2)17-37)30(38)13-21-12-24(34-45(40,41)25-8-4-22(32)5-9-25)7-10-26(21)44-29(19)16-35(3)31(39)33-23-6-11-27-28(14-23)43-18-42-27/h4-12,14,19-20,29,34,37H,13,15-18H2,1-3H3,(H,33,39)/t19-,20-,29-/m1/s1.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea?

3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea has a molecular weight of 659.16 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 44502564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).