4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline

C14H13BrClNO2S — CID 81182298

IUPAC4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline
SMILESCOc1ccc(CS(=O)c2ccc(N)cc2Cl)cc1Br
InChIInChI=1S/C14H13BrClNO2S/c1-19-13-4-2-9(6-11(13)15)8-20(18)14-5-3-10(17)7-12(14)16/h2-7H,8,17H2,1H3
InChIKeyBOMMCCCLTWIDDX-UHFFFAOYSA-N
MW374.69 g/mol
LogP4.00
Rot. Bonds4

About 4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline

4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline (PubChem CID 81182298) has the molecular formula C14H13BrClNO2S and a molecular weight of 374.69 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline
PubChem CID81182298
Molecular FormulaC14H13BrClNO2S
Molecular Weight374.69 g/mol
Exact Mass372.95
IUPAC Name4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline
SMILESCOc1ccc(CS(=O)c2ccc(N)cc2Cl)cc1Br
InChIInChI=1S/C14H13BrClNO2S/c1-19-13-4-2-9(6-11(13)15)8-20(18)14-5-3-10(17)7-12(14)16/h2-7H,8,17H2,1H3
InChIKeyBOMMCCCLTWIDDX-UHFFFAOYSA-N
XLogP4.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.69
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4-dichlorophenyl)methylsulfinyl]-3-methylaniline
CID 81192754
4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline
CID 81192692
3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine
CID 81194050
2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene
CID 130611614
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline
CID 115212471
3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline
CID 103174756
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline
CID 82834101
2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 54970697
3-[(3-bromo-4-methoxyphenyl)methylsulfinylmethyl]azetidine
CID 81197574
3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline
CID 114526901
4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline
CID 81184857

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline (CID 81182298) is 4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline is COc1ccc(CS(=O)c2ccc(N)cc2Cl)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline?
The InChIKey is BOMMCCCLTWIDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO2S/c1-19-13-4-2-9(6-11(13)15)8-20(18)14-5-3-10(17)7-12(14)16/h2-7H,8,17H2,1H3.
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline?
4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline has a molecular weight of 374.69 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline is sourced from PubChem (CID 81182298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).