4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline

C10H13BrN2O4S — CID 79767381

IUPAC4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline
SMILESCC(CS(C)(=O)=O)Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13BrN2O4S/c1-7(6-18(2,16)17)12-8-3-4-9(11)10(5-8)13(14)15/h3-5,7,12H,6H2,1-2H3
InChIKeyRXAFUNOGRWGNQE-UHFFFAOYSA-N
MW337.20 g/mol
LogP2.20
Rot. Bonds5

About 4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline

4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline (PubChem CID 79767381) has the molecular formula C10H13BrN2O4S and a molecular weight of 337.20 g/mol. Its IUPAC name is 4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline
PubChem CID79767381
Molecular FormulaC10H13BrN2O4S
Molecular Weight337.20 g/mol
Exact Mass335.98
IUPAC Name4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline
SMILESCC(CS(C)(=O)=O)Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13BrN2O4S/c1-7(6-18(2,16)17)12-8-3-4-9(11)10(5-8)13(14)15/h3-5,7,12H,6H2,1-2H3
InChIKeyRXAFUNOGRWGNQE-UHFFFAOYSA-N
XLogP2.20
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
CID 82864442
4-bromo-N-(1-methoxypropan-2-yl)-3-nitroaniline
CID 79768316
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
CID 64644384
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003069
4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-nitroaniline
CID 79767299
4-bromo-N-(3-methylpentan-2-yl)-3-nitroaniline
CID 79767520
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline
CID 56789851
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
CID 79767910
4-bromo-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79767439
4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline
CID 79767906
4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline
CID 79768073
4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 79768302

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline?
The IUPAC name of 4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline (CID 79767381) is 4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline.
What is the SMILES notation for 4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline?
The canonical SMILES for 4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline is CC(CS(C)(=O)=O)Nc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline?
The InChIKey is RXAFUNOGRWGNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4S/c1-7(6-18(2,16)17)12-8-3-4-9(11)10(5-8)13(14)15/h3-5,7,12H,6H2,1-2H3.
What are the key properties of 4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline?
4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline has a molecular weight of 337.20 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline is sourced from PubChem (CID 79767381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).