4-bromo-3-methyl-N-(3-methylsulfonylpropyl)-2-nitroaniline

C11H15BrN2O4S — CID 169261456

IUPAC4-bromo-3-methyl-N-(3-methylsulfonylpropyl)-2-nitroaniline
SMILESCc1c(Br)ccc(NCCCS(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O4S/c1-8-9(12)4-5-10(11(8)14(15)16)13-6-3-7-19(2,17)18/h4-5,13H,3,6-7H2,1-2H3
InChIKeyLZSTXWYKCUTXIJ-UHFFFAOYSA-N
MW351.22 g/mol
LogP2.51
Rot. Bonds6

About 4-bromo-3-methyl-N-(3-methylsulfonylpropyl)-2-nitroaniline

4-bromo-3-methyl-N-(3-methylsulfonylpropyl)-2-nitroaniline (PubChem CID 169261456) has the molecular formula C11H15BrN2O4S and a molecular weight of 351.22 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-(3-methylsulfonylpropyl)-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-3-methyl-N-(3-methylsulfonylpropyl)-2-nitroaniline
PubChem CID169261456
Molecular FormulaC11H15BrN2O4S
Molecular Weight351.22 g/mol
Exact Mass349.99
IUPAC Name4-bromo-3-methyl-N-(3-methylsulfonylpropyl)-2-nitroaniline
SMILESCc1c(Br)ccc(NCCCS(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O4S/c1-8-9(12)4-5-10(11(8)14(15)16)13-6-3-7-19(2,17)18/h4-5,13H,3,6-7H2,1-2H3
InChIKeyLZSTXWYKCUTXIJ-UHFFFAOYSA-N
XLogP2.51
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine
CID 80812867
2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline
CID 55147758
4-bromo-3-methyl-2-nitro-N-[3-(2-phenylmethoxyethoxy)propyl]aniline
CID 156839618
2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline
CID 81281116
4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 54935176
3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80791907
3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide
CID 80793350
N-(3-methylsulfonylpropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 61038226
2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine
CID 25215086
2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline
CID 63190667
3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 104835746
4-(3-methylsulfonylpropylamino)-3-nitrobenzamide
CID 61036619

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-(3-methylsulfonylpropyl)-2-nitroaniline?
The IUPAC name of 4-bromo-3-methyl-N-(3-methylsulfonylpropyl)-2-nitroaniline (CID 169261456) is 4-bromo-3-methyl-N-(3-methylsulfonylpropyl)-2-nitroaniline.
What is the SMILES notation for 4-bromo-3-methyl-N-(3-methylsulfonylpropyl)-2-nitroaniline?
The canonical SMILES for 4-bromo-3-methyl-N-(3-methylsulfonylpropyl)-2-nitroaniline is Cc1c(Br)ccc(NCCCS(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 4-bromo-3-methyl-N-(3-methylsulfonylpropyl)-2-nitroaniline?
The InChIKey is LZSTXWYKCUTXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S/c1-8-9(12)4-5-10(11(8)14(15)16)13-6-3-7-19(2,17)18/h4-5,13H,3,6-7H2,1-2H3.
What are the key properties of 4-bromo-3-methyl-N-(3-methylsulfonylpropyl)-2-nitroaniline?
4-bromo-3-methyl-N-(3-methylsulfonylpropyl)-2-nitroaniline has a molecular weight of 351.22 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-(3-methylsulfonylpropyl)-2-nitroaniline is sourced from PubChem (CID 169261456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).