N-[2-(5-bromo-2-fluorophenyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide

C13H16BrFN2OS — CID 90016525

IUPACN-[2-(5-bromo-2-fluorophenyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NCC(C#N)c1cc(Br)ccc1F
InChIInChI=1S/C13H16BrFN2OS/c1-13(2,3)19(18)17-8-9(7-16)11-6-10(14)4-5-12(11)15/h4-6,9,17H,8H2,1-3H3
InChIKeyUQWDRQUFEYESGT-UHFFFAOYSA-N
MW347.25 g/mol
LogP3.25
Rot. Bonds4

About N-[2-(5-bromo-2-fluorophenyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide

N-[2-(5-bromo-2-fluorophenyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide (PubChem CID 90016525) has the molecular formula C13H16BrFN2OS and a molecular weight of 347.25 g/mol. Its IUPAC name is N-[2-(5-bromo-2-fluorophenyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[2-(5-bromo-2-fluorophenyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide
PubChem CID90016525
Molecular FormulaC13H16BrFN2OS
Molecular Weight347.25 g/mol
Exact Mass346.02
IUPAC NameN-[2-(5-bromo-2-fluorophenyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NCC(C#N)c1cc(Br)ccc1F
InChIInChI=1S/C13H16BrFN2OS/c1-13(2,3)19(18)17-8-9(7-16)11-6-10(14)4-5-12(11)15/h4-6,9,17H,8H2,1-3H3
InChIKeyUQWDRQUFEYESGT-UHFFFAOYSA-N
XLogP3.25
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-fluorophenyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[2-(5-bromo-2-fluorophenyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide (CID 90016525) is N-[2-(5-bromo-2-fluorophenyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[2-(5-bromo-2-fluorophenyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[2-(5-bromo-2-fluorophenyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NCC(C#N)c1cc(Br)ccc1F.
What is the InChIKey of N-[2-(5-bromo-2-fluorophenyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is UQWDRQUFEYESGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2OS/c1-13(2,3)19(18)17-8-9(7-16)11-6-10(14)4-5-12(11)15/h4-6,9,17H,8H2,1-3H3.
What are the key properties of N-[2-(5-bromo-2-fluorophenyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide?
N-[2-(5-bromo-2-fluorophenyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 347.25 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-fluorophenyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90016525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).