(4S)-4-(3-bromo-5-fluorophenyl)-2-methyl-5-nitropentane-2-sulfinamide

C12H16BrFN2O3S — CID 140673369

IUPAC(4S)-4-(3-bromo-5-fluorophenyl)-2-methyl-5-nitropentane-2-sulfinamide
SMILESCC(C)(C[C@H](C[N+](=O)[O-])c1cc(F)cc(Br)c1)S(N)=O
InChIInChI=1S/C12H16BrFN2O3S/c1-12(2,20(15)19)6-9(7-16(17)18)8-3-10(13)5-11(14)4-8/h3-5,9H,6-7,15H2,1-2H3/t9-,20?/m1/s1
InChIKeyKCUCHEQWDPDLMT-VCLORWJBSA-N
MW367.24 g/mol
LogP2.74
Rot. Bonds6

About (4S)-4-(3-bromo-5-fluorophenyl)-2-methyl-5-nitropentane-2-sulfinamide

(4S)-4-(3-bromo-5-fluorophenyl)-2-methyl-5-nitropentane-2-sulfinamide (PubChem CID 140673369) has the molecular formula C12H16BrFN2O3S and a molecular weight of 367.24 g/mol. Its IUPAC name is (4S)-4-(3-bromo-5-fluorophenyl)-2-methyl-5-nitropentane-2-sulfinamide.

Molecular Properties

Compound Name(4S)-4-(3-bromo-5-fluorophenyl)-2-methyl-5-nitropentane-2-sulfinamide
PubChem CID140673369
Molecular FormulaC12H16BrFN2O3S
Molecular Weight367.24 g/mol
Exact Mass366.00
IUPAC Name(4S)-4-(3-bromo-5-fluorophenyl)-2-methyl-5-nitropentane-2-sulfinamide
SMILESCC(C)(C[C@H](C[N+](=O)[O-])c1cc(F)cc(Br)c1)S(N)=O
InChIInChI=1S/C12H16BrFN2O3S/c1-12(2,20(15)19)6-9(7-16(17)18)8-3-10(13)5-11(14)4-8/h3-5,9H,6-7,15H2,1-2H3/t9-,20?/m1/s1
InChIKeyKCUCHEQWDPDLMT-VCLORWJBSA-N
XLogP2.74
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 52.74
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

N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide
CID 118045788
(1R)-1-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 130039777
(3S)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247688
[1-(3-bromo-5-fluorophenyl)-2-(dimethylamino)ethyl] carbamate
CID 126518804
N-[(2S)-2-(3-bromo-5-fluorophenyl)propyl]-N-methyl-2-nitrobenzenesulfonamide
CID 118056020
1-bromo-3-butan-2-yl-5-fluorobenzene
CID 130384481
(4S)-4-(6-bromo-2-pyridinyl)-7,7,7-trifluoro-2-methylheptane-2-sulfinamide
CID 140798374
1-(3-bromo-5-fluorophenyl)-4-methoxy-4-methylpentan-1-amine
CID 103031167
(1S)-1-(3-bromo-5-fluorophenyl)-N-(tert-butylsulfinylmethyl)but-3-en-1-amine
CID 126545840
(2R)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol
CID 66514747
(2S)-2-(3-bromo-5-fluorophenyl)propan-1-ol
CID 118056013
2-(3-bromo-5-fluorophenyl)-2-methoxyethanamine
CID 131054078

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-bromo-5-fluorophenyl)-2-methyl-5-nitropentane-2-sulfinamide?
The IUPAC name of (4S)-4-(3-bromo-5-fluorophenyl)-2-methyl-5-nitropentane-2-sulfinamide (CID 140673369) is (4S)-4-(3-bromo-5-fluorophenyl)-2-methyl-5-nitropentane-2-sulfinamide.
What is the SMILES notation for (4S)-4-(3-bromo-5-fluorophenyl)-2-methyl-5-nitropentane-2-sulfinamide?
The canonical SMILES for (4S)-4-(3-bromo-5-fluorophenyl)-2-methyl-5-nitropentane-2-sulfinamide is CC(C)(C[C@H](C[N+](=O)[O-])c1cc(F)cc(Br)c1)S(N)=O.
What is the InChIKey of (4S)-4-(3-bromo-5-fluorophenyl)-2-methyl-5-nitropentane-2-sulfinamide?
The InChIKey is KCUCHEQWDPDLMT-VCLORWJBSA-N. The full InChI is InChI=1S/C12H16BrFN2O3S/c1-12(2,20(15)19)6-9(7-16(17)18)8-3-10(13)5-11(14)4-8/h3-5,9H,6-7,15H2,1-2H3/t9-,20?/m1/s1.
What are the key properties of (4S)-4-(3-bromo-5-fluorophenyl)-2-methyl-5-nitropentane-2-sulfinamide?
(4S)-4-(3-bromo-5-fluorophenyl)-2-methyl-5-nitropentane-2-sulfinamide has a molecular weight of 367.24 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-bromo-5-fluorophenyl)-2-methyl-5-nitropentane-2-sulfinamide is sourced from PubChem (CID 140673369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).