N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide

C12H16BrFN2O3S — CID 118045788

IUPACN-[(1S)-1-(3-bromo-5-fluorophenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@H](C[N+](=O)[O-])c1cc(F)cc(Br)c1
InChIInChI=1S/C12H16BrFN2O3S/c1-12(2,3)20(19)15-11(7-16(17)18)8-4-9(13)6-10(14)5-8/h4-6,11,15H,7H2,1-3H3/t11-,20?/m1/s1
InChIKeyWGGMMFAEMZMFKV-UAPALYRASA-N
MW367.24 g/mol
LogP2.96
Rot. Bonds5

About N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide (PubChem CID 118045788) has the molecular formula C12H16BrFN2O3S and a molecular weight of 367.24 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromo-5-fluorophenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide
PubChem CID118045788
Molecular FormulaC12H16BrFN2O3S
Molecular Weight367.24 g/mol
Exact Mass366.00
IUPAC NameN-[(1S)-1-(3-bromo-5-fluorophenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@H](C[N+](=O)[O-])c1cc(F)cc(Br)c1
InChIInChI=1S/C12H16BrFN2O3S/c1-12(2,3)20(19)15-11(7-16(17)18)8-4-9(13)6-10(14)5-8/h4-6,11,15H,7H2,1-3H3/t11-,20?/m1/s1
InChIKeyWGGMMFAEMZMFKV-UAPALYRASA-N
XLogP2.96
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(3-bromo-5-fluorophenyl)-2-methyl-5-nitropentane-2-sulfinamide
CID 140673369
2-methyl-N-[(1R)-2-nitro-1-thiophen-2-ylethyl]propane-2-sulfinamide
CID 169115165
(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide
CID 58550622
(1S)-1-(3-bromo-5-fluorophenyl)-N-(tert-butylsulfinylmethyl)but-3-en-1-amine
CID 126545840
(R)-N-[(1S)-1-(2,5-dibromophenyl)-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 163870414
(S)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 170592987
N-[1-(2,4-difluoro-3-phenoxyphenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide
CID 131741215
tert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 118054562
N-[(S)-cyclopropyl-(3,5-difluorophenyl)methyl]-2-methylpropane-2-sulfinamide
CID 170449653
(S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 118492083
(1R)-1-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 130039777
1-(3-bromo-5-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 66423655

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide (CID 118045788) is N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@H](C[N+](=O)[O-])c1cc(F)cc(Br)c1.
What is the InChIKey of N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is WGGMMFAEMZMFKV-UAPALYRASA-N. The full InChI is InChI=1S/C12H16BrFN2O3S/c1-12(2,3)20(19)15-11(7-16(17)18)8-4-9(13)6-10(14)5-8/h4-6,11,15H,7H2,1-3H3/t11-,20?/m1/s1.
What are the key properties of N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 367.24 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118045788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).