N-[2-(5-bromo-2,4-difluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide

C14H20BrF2NO2S — CID 90238421

IUPACN-[2-(5-bromo-2,4-difluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(CCO)(NS(=O)C(C)(C)C)c1cc(Br)c(F)cc1F
InChIInChI=1S/C14H20BrF2NO2S/c1-13(2,3)21(20)18-14(4,5-6-19)9-7-10(15)12(17)8-11(9)16/h7-8,18-19H,5-6H2,1-4H3
InChIKeyJIKQNFRHZXZBMI-UHFFFAOYSA-N
MW384.29 g/mol
LogP3.38
Rot. Bonds5

About N-[2-(5-bromo-2,4-difluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide

N-[2-(5-bromo-2,4-difluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 90238421) has the molecular formula C14H20BrF2NO2S and a molecular weight of 384.29 g/mol. Its IUPAC name is N-[2-(5-bromo-2,4-difluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[2-(5-bromo-2,4-difluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID90238421
Molecular FormulaC14H20BrF2NO2S
Molecular Weight384.29 g/mol
Exact Mass383.04
IUPAC NameN-[2-(5-bromo-2,4-difluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(CCO)(NS(=O)C(C)(C)C)c1cc(Br)c(F)cc1F
InChIInChI=1S/C14H20BrF2NO2S/c1-13(2,3)21(20)18-14(4,5-6-19)9-7-10(15)12(17)8-11(9)16/h7-8,18-19H,5-6H2,1-4H3
InChIKeyJIKQNFRHZXZBMI-UHFFFAOYSA-N
XLogP3.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2,4-difluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[2-(5-bromo-2,4-difluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (CID 90238421) is N-[2-(5-bromo-2,4-difluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[2-(5-bromo-2,4-difluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[2-(5-bromo-2,4-difluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is CC(CCO)(NS(=O)C(C)(C)C)c1cc(Br)c(F)cc1F.
What is the InChIKey of N-[2-(5-bromo-2,4-difluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is JIKQNFRHZXZBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF2NO2S/c1-13(2,3)21(20)18-14(4,5-6-19)9-7-10(15)12(17)8-11(9)16/h7-8,18-19H,5-6H2,1-4H3.
What are the key properties of N-[2-(5-bromo-2,4-difluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
N-[2-(5-bromo-2,4-difluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 384.29 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2,4-difluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90238421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).