4-bromo-N'-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1-methylpyrrole-2-carbohydrazide

C17H18BrFN4O4S — CID 24533048

IUPAC4-bromo-N'-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1-methylpyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H18BrFN4O4S/c1-22-10-11(18)9-15(22)17(25)21-20-16(24)14-3-2-8-23(14)28(26,27)13-6-4-12(19)5-7-13/h4-7,9-10,14H,2-3,8H2,1H3,(H,20,24)(H,21,25)
InChIKeyWTYBQOKDGHULFG-UHFFFAOYSA-N
MW473.32 g/mol
LogP1.54
Rot. Bonds4

About 4-bromo-N'-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1-methylpyrrole-2-carbohydrazide

4-bromo-N'-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1-methylpyrrole-2-carbohydrazide (PubChem CID 24533048) has the molecular formula C17H18BrFN4O4S and a molecular weight of 473.32 g/mol. Its IUPAC name is 4-bromo-N'-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1-methylpyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1-methylpyrrole-2-carbohydrazide
PubChem CID24533048
Molecular FormulaC17H18BrFN4O4S
Molecular Weight473.32 g/mol
Exact Mass472.02
IUPAC Name4-bromo-N'-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1-methylpyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H18BrFN4O4S/c1-22-10-11(18)9-15(22)17(25)21-20-16(24)14-3-2-8-23(14)28(26,27)13-6-4-12(19)5-7-13/h4-7,9-10,14H,2-3,8H2,1H3,(H,20,24)(H,21,25)
InChIKeyWTYBQOKDGHULFG-UHFFFAOYSA-N
XLogP1.54
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1-methylpyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1-methylpyrrole-2-carbohydrazide (CID 24533048) is 4-bromo-N'-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1-methylpyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1-methylpyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1-methylpyrrole-2-carbohydrazide is Cn1cc(Br)cc1C(=O)NNC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-bromo-N'-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1-methylpyrrole-2-carbohydrazide?
The InChIKey is WTYBQOKDGHULFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN4O4S/c1-22-10-11(18)9-15(22)17(25)21-20-16(24)14-3-2-8-23(14)28(26,27)13-6-4-12(19)5-7-13/h4-7,9-10,14H,2-3,8H2,1H3,(H,20,24)(H,21,25).
What are the key properties of 4-bromo-N'-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1-methylpyrrole-2-carbohydrazide?
4-bromo-N'-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1-methylpyrrole-2-carbohydrazide has a molecular weight of 473.32 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1-methylpyrrole-2-carbohydrazide is sourced from PubChem (CID 24533048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).