1-[3-(2-hydroxypropan-2-yl)-5-morpholin-4-ylphenyl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea

C27H39N3O5S — CID 158301243

About 1-[3-(2-hydroxypropan-2-yl)-5-morpholin-4-ylphenyl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea

1-[3-(2-hydroxypropan-2-yl)-5-morpholin-4-ylphenyl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 158301243) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is 1-[3-(2-hydroxypropan-2-yl)-5-morpholin-4-ylphenyl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2-hydroxypropan-2-yl)-5-morpholin-4-ylphenyl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 158301243
• Molecular Formula: C27H39N3O5S
• Molecular Weight: 517.69 g/mol
• Exact Mass: 517.26
• IUPAC Name: 1-[3-(2-hydroxypropan-2-yl)-5-morpholin-4-ylphenyl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
• SMILES: Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)c2cc(N3CCOCC3)cc(C(C)(C)O)c2)c(C(C)C)c1
• InChI: InChI=1S/C27H39N3O5S/c1-17(2)23-12-19(5)13-24(18(3)4)25(23)28-26(31)29-36(33,34)22-15-20(27(6,7)32)14-21(16-22)30-8-10-35-11-9-30/h12-18,32H,8-11H2,1-7H3,(H2,28,29,31)
• InChIKey: LPRMOESTTFRHAL-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.69
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxypropan-2-yl)-5-morpholin-4-ylphenyl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?

The IUPAC name of 1-[3-(2-hydroxypropan-2-yl)-5-morpholin-4-ylphenyl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea (CID 158301243) is 1-[3-(2-hydroxypropan-2-yl)-5-morpholin-4-ylphenyl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea.

What is the SMILES notation for 1-[3-(2-hydroxypropan-2-yl)-5-morpholin-4-ylphenyl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?

The canonical SMILES for 1-[3-(2-hydroxypropan-2-yl)-5-morpholin-4-ylphenyl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea is Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)c2cc(N3CCOCC3)cc(C(C)(C)O)c2)c(C(C)C)c1.

What is the InChIKey of 1-[3-(2-hydroxypropan-2-yl)-5-morpholin-4-ylphenyl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?

The InChIKey is LPRMOESTTFRHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-17(2)23-12-19(5)13-24(18(3)4)25(23)28-26(31)29-36(33,34)22-15-20(27(6,7)32)14-21(16-22)30-8-10-35-11-9-30/h12-18,32H,8-11H2,1-7H3,(H2,28,29,31).

What are the key properties of 1-[3-(2-hydroxypropan-2-yl)-5-morpholin-4-ylphenyl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?

1-[3-(2-hydroxypropan-2-yl)-5-morpholin-4-ylphenyl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 517.69 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-hydroxypropan-2-yl)-5-morpholin-4-ylphenyl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 158301243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).