4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline

C14H13BrN2O3S — CID 79524837

IUPAC4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1cc(Br)ccc1N
InChIInChI=1S/C14H13BrN2O3S/c1-20-13-5-3-11(17(18)19)6-9(13)8-21-14-7-10(15)2-4-12(14)16/h2-7H,8,16H2,1H3
InChIKeyQLANJSNJQTYUPS-UHFFFAOYSA-N
MW369.24 g/mol
LogP4.24
Rot. Bonds5

About 4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline

4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline (PubChem CID 79524837) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is 4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
PubChem CID79524837
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Name4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1cc(Br)ccc1N
InChIInChI=1S/C14H13BrN2O3S/c1-20-13-5-3-11(17(18)19)6-9(13)8-21-14-7-10(15)2-4-12(14)16/h2-7H,8,16H2,1H3
InChIKeyQLANJSNJQTYUPS-UHFFFAOYSA-N
XLogP4.24
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 43305426
4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 81152423
4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
CID 79533886
1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66219193
5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 43305831
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232
2-[(5-bromo-2-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 114672725
(2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 107773108
2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8808860
2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 63492407
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline
CID 79140891

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline?
The IUPAC name of 4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline (CID 79524837) is 4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline is COc1ccc([N+](=O)[O-])cc1CSc1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline?
The InChIKey is QLANJSNJQTYUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-20-13-5-3-11(17(18)19)6-9(13)8-21-14-7-10(15)2-4-12(14)16/h2-7H,8,16H2,1H3.
What are the key properties of 4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline?
4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline has a molecular weight of 369.24 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79524837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).