1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea

C21H30FN5O2S — CID 166511696

About 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea

1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea (PubChem CID 166511696) has the molecular formula C21H30FN5O2S and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea.

Molecular Properties

• Compound Name: 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea
• PubChem CID: 166511696
• Molecular Formula: C21H30FN5O2S
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.21
• IUPAC Name: 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea
• SMILES: [H]N=S(=O)(NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C1CC1)c1ccn(C(C)C)n1
• InChI: InChI=1S/C21H30FN5O2S/c1-12(2)17-10-16(22)11-18(14(5)15-6-7-15)20(17)24-21(28)26-30(23,29)19-8-9-27(25-19)13(3)4/h8-15H,6-7H2,1-5H3,(H3,23,24,26,28,29)
• InChIKey: ZGFMRRIISFSYSZ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 99.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea?

The IUPAC name of 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea (CID 166511696) is 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea.

What is the SMILES notation for 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea?

The canonical SMILES for 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea is [H]N=S(=O)(NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C1CC1)c1ccn(C(C)C)n1.

What is the InChIKey of 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea?

The InChIKey is ZGFMRRIISFSYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5O2S/c1-12(2)17-10-16(22)11-18(14(5)15-6-7-15)20(17)24-21(28)26-30(23,29)19-8-9-27(25-19)13(3)4/h8-15H,6-7H2,1-5H3,(H3,23,24,26,28,29).

What are the key properties of 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea?

1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea has a molecular weight of 435.57 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea is sourced from PubChem (CID 166511696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).