N-[2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide

C19H23BrF2N2O3S — CID 90239023

IUPACN-[2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCc1noc(C)c1C(=O)CC(C)(NS(=O)C(C)(C)C)c1cc(Br)c(F)cc1F
InChIInChI=1S/C19H23BrF2N2O3S/c1-10-17(11(2)27-23-10)16(25)9-19(6,24-28(26)18(3,4)5)12-7-13(20)15(22)8-14(12)21/h7-8,24H,9H2,1-6H3
InChIKeyREBQCNUIEFAIAL-UHFFFAOYSA-N
MW477.37 g/mol
LogP4.87
Rot. Bonds6

About N-[2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide

N-[2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 90239023) has the molecular formula C19H23BrF2N2O3S and a molecular weight of 477.37 g/mol. Its IUPAC name is N-[2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID90239023
Molecular FormulaC19H23BrF2N2O3S
Molecular Weight477.37 g/mol
Exact Mass476.06
IUPAC NameN-[2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCc1noc(C)c1C(=O)CC(C)(NS(=O)C(C)(C)C)c1cc(Br)c(F)cc1F
InChIInChI=1S/C19H23BrF2N2O3S/c1-10-17(11(2)27-23-10)16(25)9-19(6,24-28(26)18(3,4)5)12-7-13(20)15(22)8-14(12)21/h7-8,24H,9H2,1-6H3
InChIKeyREBQCNUIEFAIAL-UHFFFAOYSA-N
XLogP4.87
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-difluorophenyl)-4-(3-methyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90238113
N-[(4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90238460
N-[(2R,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90238461
N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90238576
(R)-N-((2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethylisoxazol-4-yl)-4-hydroxybutan-2-yl)-2-methylpropane-2-sulfinamide
CID 90238578
(R)-N-((S)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethylisoxazol-4-yl)-4-oxobutan-2-yl)-2-methylpropane-2-sulfinamide
CID 90253281
(1R,3S)-3-amino-3-(5-bromo-2,4-difluorophenyl)-1-(3,5-dimethylisoxazol-4-yl)butan-1-ol
CID 90253346
(4S,6S)-4-(5-bromo-2,4-difluorophenyl)-6-(3,5-dimethylisoxazol-4-yl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 90253347
N-[(2S)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 102357580
N-[(2S)-2-(2,4-difluorophenyl)-4-(3-methyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 118513488
(R)-N-((S)-2-(2,4-difluorophenyl)-4-(3-methylisoxazol-4-yl)-4-oxobutan-2-yl)-2-methylpropane-2-sulfinamide
CID 118513489
3-Amino-3-(5-bromo-2,4-difluorophenyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-1-ol
CID 123704664

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (CID 90239023) is N-[2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is Cc1noc(C)c1C(=O)CC(C)(NS(=O)C(C)(C)C)c1cc(Br)c(F)cc1F.
What is the InChIKey of N-[2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is REBQCNUIEFAIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrF2N2O3S/c1-10-17(11(2)27-23-10)16(25)9-19(6,24-28(26)18(3,4)5)12-7-13(20)15(22)8-14(12)21/h7-8,24H,9H2,1-6H3.
What are the key properties of N-[2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
N-[2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 477.37 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90239023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).