4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline

C13H11BrN2O5S — CID 23145228

IUPAC4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline
SMILESCS(=O)(=O)c1ccc(Oc2cc(N)c([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C13H11BrN2O5S/c1-22(19,20)9-4-2-8(3-5-9)21-13-7-11(15)12(16(17)18)6-10(13)14/h2-7H,15H2,1H3
InChIKeySFCFVANIIYHGKT-UHFFFAOYSA-N
MW387.21 g/mol
LogP3.14
Rot. Bonds4

About 4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline

4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline (PubChem CID 23145228) has the molecular formula C13H11BrN2O5S and a molecular weight of 387.21 g/mol. Its IUPAC name is 4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline
PubChem CID23145228
Molecular FormulaC13H11BrN2O5S
Molecular Weight387.21 g/mol
Exact Mass385.96
IUPAC Name4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline
SMILESCS(=O)(=O)c1ccc(Oc2cc(N)c([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C13H11BrN2O5S/c1-22(19,20)9-4-2-8(3-5-9)21-13-7-11(15)12(16(17)18)6-10(13)14/h2-7H,15H2,1H3
InChIKeySFCFVANIIYHGKT-UHFFFAOYSA-N
XLogP3.14
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.21
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295
4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 163575479
4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 60592221
4-methylsulfonyl-2,6-dinitroaniline
CID 3715196
5-(2-bromo-4-methylphenoxy)-2-nitroaniline
CID 106751987
1-bromo-2-(4-iodophenoxy)-4-methyl-5-nitrobenzene
CID 114048058
5-methylsulfonylbenzene-1,2,3-triamine;4-methylsulfonyl-2,6-dinitroaniline;5-methylsulfonyl-3-nitrobenzene-1,2-diamine
CID 161403923
3-fluoro-4-(4-methylsulfonylphenoxy)aniline
CID 43806836
[3-bromo-4-(4-methylsulfonylphenoxy)phenyl]imino-dimethyl-oxo-λ6-sulfane
CID 146323081
4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline
CID 66110501
5-(2-bromo-3-nitrophenoxy)-2-nitroaniline
CID 106752110
[2-bromo-6-(4-methylsulfonylphenoxy)phenyl]methanamine
CID 114879942

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline?
The IUPAC name of 4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline (CID 23145228) is 4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline.
What is the SMILES notation for 4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline?
The canonical SMILES for 4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline is CS(=O)(=O)c1ccc(Oc2cc(N)c([N+](=O)[O-])cc2Br)cc1.
What is the InChIKey of 4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline?
The InChIKey is SFCFVANIIYHGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O5S/c1-22(19,20)9-4-2-8(3-5-9)21-13-7-11(15)12(16(17)18)6-10(13)14/h2-7H,15H2,1H3.
What are the key properties of 4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline?
4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline has a molecular weight of 387.21 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline is sourced from PubChem (CID 23145228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).