methyl N-(3-bromo-4-fluorophenyl)-N-[1-[4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]ethylamino]-1,2,5-oxadiazol-3-yl]but-1-enyl]carbamate

C21H28BrFN6O7S — CID 91510928

About methyl N-(3-bromo-4-fluorophenyl)-N-[1-[4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]ethylamino]-1,2,5-oxadiazol-3-yl]but-1-enyl]carbamate

methyl N-(3-bromo-4-fluorophenyl)-N-[1-[4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]ethylamino]-1,2,5-oxadiazol-3-yl]but-1-enyl]carbamate (PubChem CID 91510928) has the molecular formula C21H28BrFN6O7S and a molecular weight of 607.46 g/mol. Its IUPAC name is methyl N-(3-bromo-4-fluorophenyl)-N-[1-[4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]ethylamino]-1,2,5-oxadiazol-3-yl]but-1-enyl]carbamate.

Molecular Properties

• Compound Name: methyl N-(3-bromo-4-fluorophenyl)-N-[1-[4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]ethylamino]-1,2,5-oxadiazol-3-yl]but-1-enyl]carbamate
• PubChem CID: 91510928
• Molecular Formula: C21H28BrFN6O7S
• Molecular Weight: 607.46 g/mol
• Exact Mass: 606.09
• IUPAC Name: methyl N-(3-bromo-4-fluorophenyl)-N-[1-[4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]ethylamino]-1,2,5-oxadiazol-3-yl]but-1-enyl]carbamate
• SMILES: CCC=C(c1nonc1NCCNS(=O)(=O)NC(=O)OC(C)(C)C)N(C(=O)OC)c1ccc(F)c(Br)c1
• InChI: InChI=1S/C21H28BrFN6O7S/c1-6-7-16(29(20(31)34-5)13-8-9-15(23)14(22)12-13)17-18(27-36-26-17)24-10-11-25-37(32,33)28-19(30)35-21(2,3)4/h7-9,12,25H,6,10-11H2,1-5H3,(H,24,27)(H,28,30)
• InChIKey: QOMFKDIULLBMQK-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 164.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.46
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-bromo-4-fluorophenyl)-N-[1-[4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]ethylamino]-1,2,5-oxadiazol-3-yl]but-1-enyl]carbamate?

The IUPAC name of methyl N-(3-bromo-4-fluorophenyl)-N-[1-[4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]ethylamino]-1,2,5-oxadiazol-3-yl]but-1-enyl]carbamate (CID 91510928) is methyl N-(3-bromo-4-fluorophenyl)-N-[1-[4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]ethylamino]-1,2,5-oxadiazol-3-yl]but-1-enyl]carbamate.

What is the SMILES notation for methyl N-(3-bromo-4-fluorophenyl)-N-[1-[4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]ethylamino]-1,2,5-oxadiazol-3-yl]but-1-enyl]carbamate?

The canonical SMILES for methyl N-(3-bromo-4-fluorophenyl)-N-[1-[4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]ethylamino]-1,2,5-oxadiazol-3-yl]but-1-enyl]carbamate is CCC=C(c1nonc1NCCNS(=O)(=O)NC(=O)OC(C)(C)C)N(C(=O)OC)c1ccc(F)c(Br)c1.

What is the InChIKey of methyl N-(3-bromo-4-fluorophenyl)-N-[1-[4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]ethylamino]-1,2,5-oxadiazol-3-yl]but-1-enyl]carbamate?

The InChIKey is QOMFKDIULLBMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrFN6O7S/c1-6-7-16(29(20(31)34-5)13-8-9-15(23)14(22)12-13)17-18(27-36-26-17)24-10-11-25-37(32,33)28-19(30)35-21(2,3)4/h7-9,12,25H,6,10-11H2,1-5H3,(H,24,27)(H,28,30).

What are the key properties of methyl N-(3-bromo-4-fluorophenyl)-N-[1-[4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]ethylamino]-1,2,5-oxadiazol-3-yl]but-1-enyl]carbamate?

methyl N-(3-bromo-4-fluorophenyl)-N-[1-[4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]ethylamino]-1,2,5-oxadiazol-3-yl]but-1-enyl]carbamate has a molecular weight of 607.46 g/mol, XLogP of 3.77, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-(3-bromo-4-fluorophenyl)-N-[1-[4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]ethylamino]-1,2,5-oxadiazol-3-yl]but-1-enyl]carbamate is sourced from PubChem (CID 91510928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).