3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline

C14H13BrN2O3S — CID 81193336

IUPAC3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H13BrN2O3S/c1-9-2-4-11(16)6-14(9)21(20)8-10-3-5-12(17(18)19)7-13(10)15/h2-7H,8,16H2,1H3
InChIKeySAXDBJPZPVSACQ-UHFFFAOYSA-N
MW369.24 g/mol
LogP3.56
Rot. Bonds4

About 3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline

3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline (PubChem CID 81193336) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is 3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline.

Molecular Properties

Compound Name3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline
PubChem CID81193336
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Name3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H13BrN2O3S/c1-9-2-4-11(16)6-14(9)21(20)8-10-3-5-12(17(18)19)7-13(10)15/h2-7H,8,16H2,1H3
InChIKeySAXDBJPZPVSACQ-UHFFFAOYSA-N
XLogP3.56
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81191015
4-[(2-chloro-4-nitrophenyl)methylsulfinyl]-3-fluoroaniline
CID 81184668
3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline
CID 81190175
4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline
CID 81184332
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline
CID 81182124
2-(2-methyl-4-nitrophenyl)ethanamine
CID 130050826
3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline
CID 102879973
(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906
2-(5-amino-2-methylphenyl)sulfinylacetonitrile
CID 81190853
3-bromo-4-[(2,5-difluorophenyl)sulfinylmethyl]aniline
CID 61289437

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline?
The IUPAC name of 3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline (CID 81193336) is 3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline.
What is the SMILES notation for 3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline?
The canonical SMILES for 3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline is Cc1ccc(N)cc1S(=O)Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline?
The InChIKey is SAXDBJPZPVSACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-9-2-4-11(16)6-14(9)21(20)8-10-3-5-12(17(18)19)7-13(10)15/h2-7H,8,16H2,1H3.
What are the key properties of 3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline?
3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline has a molecular weight of 369.24 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline is sourced from PubChem (CID 81193336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).