1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea

C19H28ClN5O2S — CID 138532543

About 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea (PubChem CID 138532543) has the molecular formula C19H28ClN5O2S and a molecular weight of 425.99 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea
• PubChem CID: 138532543
• Molecular Formula: C19H28ClN5O2S
• Molecular Weight: 425.99 g/mol
• Exact Mass: 425.17
• IUPAC Name: 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea
• SMILES: [H]N=S(=O)(NC(=O)Nc1c(C(C)C)cc(Cl)cc1C(C)C)c1ccn(C(C)C)n1
• InChI: InChI=1S/C19H28ClN5O2S/c1-11(2)15-9-14(20)10-16(12(3)4)18(15)22-19(26)24-28(21,27)17-7-8-25(23-17)13(5)6/h7-13H,1-6H3,(H3,21,22,24,26,27)
• InChIKey: CZUPGSLSJNTLDV-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 99.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.99
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea?

The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea (CID 138532543) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea.

What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea?

The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea is [H]N=S(=O)(NC(=O)Nc1c(C(C)C)cc(Cl)cc1C(C)C)c1ccn(C(C)C)n1.

What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea?

The InChIKey is CZUPGSLSJNTLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN5O2S/c1-11(2)15-9-14(20)10-16(12(3)4)18(15)22-19(26)24-28(21,27)17-7-8-25(23-17)13(5)6/h7-13H,1-6H3,(H3,21,22,24,26,27).

What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea?

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea has a molecular weight of 425.99 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea is sourced from PubChem (CID 138532543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).