2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline

C14H13BrClNO3S — CID 81174751

IUPAC2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline
SMILESCOc1ccc(Br)cc1CS(=O)(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C14H13BrClNO3S/c1-20-13-5-2-10(15)6-9(13)8-21(18,19)14-7-11(16)3-4-12(14)17/h2-7H,8,17H2,1H3
InChIKeyWLSLQIDTITZQIT-UHFFFAOYSA-N
MW390.69 g/mol
LogP3.67
Rot. Bonds4

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

2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline (PubChem CID 81174751) has the molecular formula C14H13BrClNO3S and a molecular weight of 390.69 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline
PubChem CID81174751
Molecular FormulaC14H13BrClNO3S
Molecular Weight390.69 g/mol
Exact Mass388.95
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline
SMILESCOc1ccc(Br)cc1CS(=O)(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C14H13BrClNO3S/c1-20-13-5-2-10(15)6-9(13)8-21(18,19)14-7-11(16)3-4-12(14)17/h2-7H,8,17H2,1H3
InChIKeyWLSLQIDTITZQIT-UHFFFAOYSA-N
XLogP3.67
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.69
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline
CID 81192658
5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline
CID 81175336
4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline
CID 81207755
4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
CID 104795740
(5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate
CID 63450456
2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline
CID 81201299
3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43444077
2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline
CID 81183316
3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43444174
4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
CID 81206936
3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43519114
3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline
CID 62805699

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline (CID 81174751) is 2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline is COc1ccc(Br)cc1CS(=O)(=O)c1cc(Cl)ccc1N.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline?
The InChIKey is WLSLQIDTITZQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO3S/c1-20-13-5-2-10(15)6-9(13)8-21(18,19)14-7-11(16)3-4-12(14)17/h2-7H,8,17H2,1H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline?
2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline has a molecular weight of 390.69 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline is sourced from PubChem (CID 81174751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).