1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-6-yl)methylsulfonyl]urea

C22H27N3O4S — CID 158098271

About 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-6-yl)methylsulfonyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-6-yl)methylsulfonyl]urea (PubChem CID 158098271) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-6-yl)methylsulfonyl]urea.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-6-yl)methylsulfonyl]urea
• PubChem CID: 158098271
• Molecular Formula: C22H27N3O4S
• Molecular Weight: 429.54 g/mol
• Exact Mass: 429.17
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-6-yl)methylsulfonyl]urea
• SMILES: Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c(C(C)C)cccc3C(C)C)cc2o1
• InChI: InChI=1S/C22H27N3O4S/c1-13(2)17-7-6-8-18(14(3)4)21(17)24-22(26)25-30(27,28)12-16-9-10-19-20(11-16)29-15(5)23-19/h6-11,13-14H,12H2,1-5H3,(H2,24,25,26)
• InChIKey: VGMXRWOTJFJNCV-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 101.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-6-yl)methylsulfonyl]urea?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-6-yl)methylsulfonyl]urea (CID 158098271) is 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-6-yl)methylsulfonyl]urea.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-6-yl)methylsulfonyl]urea?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-6-yl)methylsulfonyl]urea is Cc1nc2ccc(CS(=O)(=O)NC(=O)Nc3c(C(C)C)cccc3C(C)C)cc2o1.

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-6-yl)methylsulfonyl]urea?

The InChIKey is VGMXRWOTJFJNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-13(2)17-7-6-8-18(14(3)4)21(17)24-22(26)25-30(27,28)12-16-9-10-19-20(11-16)29-15(5)23-19/h6-11,13-14H,12H2,1-5H3,(H2,24,25,26).

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-6-yl)methylsulfonyl]urea?

1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-6-yl)methylsulfonyl]urea has a molecular weight of 429.54 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-6-yl)methylsulfonyl]urea is sourced from PubChem (CID 158098271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).