Tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate

C₃₁H₃₃FN₆O₅S — CID 168792698

About Tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate

Tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate (PubChem CID 168792698) has the molecular formula C₃₁H₃₃FN₆O₅S and a molecular weight of 620.71 g/mol. Its IUPAC name is tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate
• PubChem CID: 168792698
• Molecular Formula: C₃₁H₃₃FN₆O₅S
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.22
• IUPAC Name: tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate
• SMILES: [H]N=S(=O)(c1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2NC(=O)OC(C)(C)C)cn1)c1cncn1C1CCCCO1
• InChI: InChI=1S/C31H33FN6O5S/c1-31(2,3)43-30(40)37-24-13-9-21(20-7-11-23(32)12-8-20)16-25(24)36-29(39)22-10-14-26(35-17-22)44(33,41)28-18-34-19-38(28)27-6-4-5-15-42-27/h7-14,16-19,27,33H,4-6,15H2,1-3H3,(H,36,39)(H,37,40)
• InChIKey: WFNDIVXYGYVUEK-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 148.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate?

The IUPAC name of Tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate (CID 168792698) is tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate.

What is the SMILES notation for Tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate?

The canonical SMILES for Tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate is [H]N=S(=O)(c1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2NC(=O)OC(C)(C)C)cn1)c1cncn1C1CCCCO1.

What is the InChIKey of Tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate?

The InChIKey is WFNDIVXYGYVUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O5S/c1-31(2,3)43-30(40)37-24-13-9-21(20-7-11-23(32)12-8-20)16-25(24)36-29(39)22-10-14-26(35-17-22)44(33,41)28-18-34-19-38(28)27-6-4-5-15-42-27/h7-14,16-19,27,33H,4-6,15H2,1-3H3,(H,36,39)(H,37,40).

What are the key properties of Tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate?

Tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate has a molecular weight of 620.71 g/mol, XLogP of 6.85, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 168792698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168792698 — identifiers, structure, computed properties (public domain)

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