5-bromo-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline

C11H15BrN2O3S — CID 115715134

IUPAC5-bromo-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline
SMILESCC(CCS(C)=O)Nc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O3S/c1-8(5-6-18(2)17)13-10-7-9(12)3-4-11(10)14(15)16/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyNSHIYJVVODCJPT-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.93
Rot. Bonds6

About 5-bromo-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline

5-bromo-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline (PubChem CID 115715134) has the molecular formula C11H15BrN2O3S and a molecular weight of 335.22 g/mol. Its IUPAC name is 5-bromo-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline
PubChem CID115715134
Molecular FormulaC11H15BrN2O3S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC Name5-bromo-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline
SMILESCC(CCS(C)=O)Nc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O3S/c1-8(5-6-18(2)17)13-10-7-9(12)3-4-11(10)14(15)16/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyNSHIYJVVODCJPT-UHFFFAOYSA-N
XLogP2.93
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-fluoro-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline
CID 115715195
2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 65341434
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
CID 65341920
2-(5-bromo-2-nitroanilino)-N-ethylpropanamide
CID 65341502
5-fluoro-2-nitro-N-pentan-2-ylaniline
CID 62377790
methyl 2-(5-bromo-2-nitroanilino)-3-methylbutanoate
CID 65341391
5-bromo-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 65341832
4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline
CID 115625334
5-bromo-N-(2-methoxypropyl)-2-nitroaniline
CID 102699028
4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43082229
3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid
CID 65341666
1-(5-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 133388787

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline?
The IUPAC name of 5-bromo-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline (CID 115715134) is 5-bromo-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline?
The canonical SMILES for 5-bromo-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline is CC(CCS(C)=O)Nc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline?
The InChIKey is NSHIYJVVODCJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S/c1-8(5-6-18(2)17)13-10-7-9(12)3-4-11(10)14(15)16/h3-4,7-8,13H,5-6H2,1-2H3.
What are the key properties of 5-bromo-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline?
5-bromo-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline has a molecular weight of 335.22 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline is sourced from PubChem (CID 115715134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).