4-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline

C14H13BrClNO2S — CID 81181801

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

About 4-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline

4-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline (PubChem CID 81181801) has the molecular formula C14H13BrClNO2S and a molecular weight of 374.69 g/mol. Its IUPAC name is 4-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline.

Molecular Properties

Compound Name4-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline
PubChem CID81181801
Molecular FormulaC14H13BrClNO2S
Molecular Weight374.69 g/mol
Exact Mass372.95
IUPAC Name4-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline
SMILESCOc1ccc(Br)c(CS(=O)c2ccc(N)cc2Cl)c1
InChIInChI=1S/C14H13BrClNO2S/c1-19-11-3-4-12(15)9(6-11)8-20(18)14-5-2-10(17)7-13(14)16/h2-7H,8,17H2,1H3
InChIKeyVNIPBMVABSLXDB-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

2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline
CID 81186245
2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline
CID 81182959
3-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline
CID 81190635
4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline
CID 81182298
4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-chloroaniline
CID 81181640
3-[(2-bromo-5-methoxyphenyl)methoxy]-4-chloroaniline
CID 65322559
3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline
CID 102879973
3-chloro-4-[(5-ethylthiophen-2-yl)methylsulfinyl]aniline
CID 81182042
3-bromo-4-[(3-methoxyphenyl)sulfinylmethyl]aniline
CID 61303008
2-(2-bromo-5-methoxyphenyl)ethanamine
CID 46831332
3-chloro-4-(3-ethoxypropylsulfinyl)aniline
CID 81182461
3-bromo-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfinyl]aniline
CID 82895533

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline?
The IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline (CID 81181801) is 4-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline.
What is the SMILES notation for 4-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline?
The canonical SMILES for 4-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline is COc1ccc(Br)c(CS(=O)c2ccc(N)cc2Cl)c1.
What is the InChIKey of 4-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline?
The InChIKey is VNIPBMVABSLXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO2S/c1-19-11-3-4-12(15)9(6-11)8-20(18)14-5-2-10(17)7-13(14)16/h2-7H,8,17H2,1H3.
What are the key properties of 4-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline?
4-[(2-bromo-5-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-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline is sourced from PubChem (CID 81181801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).