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

C14H13BrClNO2S — CID 81186245

IUPAC2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline
SMILESCOc1ccc(Br)c(CS(=O)c2c(N)cccc2Cl)c1
InChIInChI=1S/C14H13BrClNO2S/c1-19-10-5-6-11(15)9(7-10)8-20(18)14-12(16)3-2-4-13(14)17/h2-7H,8,17H2,1H3
InChIKeyLSRSPCOYBHKBDN-UHFFFAOYSA-N
MW374.69 g/mol
LogP4.00
Rot. Bonds4

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

2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline (PubChem CID 81186245) has the molecular formula C14H13BrClNO2S and a molecular weight of 374.69 g/mol. Its IUPAC name is 2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline.

Molecular Properties

Compound Name2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline
PubChem CID81186245
Molecular FormulaC14H13BrClNO2S
Molecular Weight374.69 g/mol
Exact Mass372.95
IUPAC Name2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline
SMILESCOc1ccc(Br)c(CS(=O)c2c(N)cccc2Cl)c1
InChIInChI=1S/C14H13BrClNO2S/c1-19-10-5-6-11(15)9(7-10)8-20(18)14-12(16)3-2-4-13(14)17/h2-7H,8,17H2,1H3
InChIKeyLSRSPCOYBHKBDN-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

3-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline
CID 81190635
4-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline
CID 81181801
3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline
CID 81185133
2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline
CID 81182959
3-chloro-2-(methoxymethylsulfinyl)aniline
CID 81184118
3-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 81184801
2-(2-bromo-5-methoxyphenyl)-1-(2,6-dichlorophenyl)ethanamine
CID 115862161
1-(2-bromo-5-methoxyphenyl)-3-(2,6-dichlorophenyl)propan-2-one
CID 65328007
1-bromo-2-[(2,3-dichlorophenoxy)methyl]-4-methoxybenzene
CID 65326523
(2-bromo-5-methoxyphenyl)methyl 2-aminobenzoate
CID 65326650
3-chloro-2-propylsulfinylaniline
CID 81185466
(2-bromo-4-methoxyphenyl)methanesulfinic acid
CID 174497645

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline?
The IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline (CID 81186245) is 2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline.
What is the SMILES notation for 2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline?
The canonical SMILES for 2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline is COc1ccc(Br)c(CS(=O)c2c(N)cccc2Cl)c1.
What is the InChIKey of 2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline?
The InChIKey is LSRSPCOYBHKBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO2S/c1-19-10-5-6-11(15)9(7-10)8-20(18)14-12(16)3-2-4-13(14)17/h2-7H,8,17H2,1H3.
What are the key properties of 2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline?
2-[(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 2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline is sourced from PubChem (CID 81186245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).