N-[4-(2-bromo-5-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide

C14H19BrFNOS — CID 66691623

IUPACN-[4-(2-bromo-5-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NCCC=Cc1cc(F)ccc1Br
InChIInChI=1S/C14H19BrFNOS/c1-14(2,3)19(18)17-9-5-4-6-11-10-12(16)7-8-13(11)15/h4,6-8,10,17H,5,9H2,1-3H3
InChIKeyUYRQRUHHWYTKRY-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.04
Rot. Bonds5

About N-[4-(2-bromo-5-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide

N-[4-(2-bromo-5-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 66691623) has the molecular formula C14H19BrFNOS and a molecular weight of 348.28 g/mol. Its IUPAC name is N-[4-(2-bromo-5-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[4-(2-bromo-5-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
PubChem CID66691623
Molecular FormulaC14H19BrFNOS
Molecular Weight348.28 g/mol
Exact Mass347.04
IUPAC NameN-[4-(2-bromo-5-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NCCC=Cc1cc(F)ccc1Br
InChIInChI=1S/C14H19BrFNOS/c1-14(2,3)19(18)17-9-5-4-6-11-10-12(16)7-8-13(11)15/h4,6-8,10,17H,5,9H2,1-3H3
InChIKeyUYRQRUHHWYTKRY-UHFFFAOYSA-N
XLogP4.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromo-5-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[4-(2-bromo-5-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide (CID 66691623) is N-[4-(2-bromo-5-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[4-(2-bromo-5-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[4-(2-bromo-5-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NCCC=Cc1cc(F)ccc1Br.
What is the InChIKey of N-[4-(2-bromo-5-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is UYRQRUHHWYTKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNOS/c1-14(2,3)19(18)17-9-5-4-6-11-10-12(16)7-8-13(11)15/h4,6-8,10,17H,5,9H2,1-3H3.
What are the key properties of N-[4-(2-bromo-5-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
N-[4-(2-bromo-5-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 348.28 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromo-5-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 66691623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).