4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline

C14H13ClFNO3S — CID 104795740

IUPAC4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
SMILESCOc1cccc(CS(=O)(=O)c2cc(Cl)ccc2N)c1F
InChIInChI=1S/C14H13ClFNO3S/c1-20-12-4-2-3-9(14(12)16)8-21(18,19)13-7-10(15)5-6-11(13)17/h2-7H,8,17H2,1H3
InChIKeyMCLTYPBBYUPZPG-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.04
Rot. Bonds4

About 4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline

4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline (PubChem CID 104795740) has the molecular formula C14H13ClFNO3S and a molecular weight of 329.78 g/mol. Its IUPAC name is 4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
PubChem CID104795740
Molecular FormulaC14H13ClFNO3S
Molecular Weight329.78 g/mol
Exact Mass329.03
IUPAC Name4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
SMILESCOc1cccc(CS(=O)(=O)c2cc(Cl)ccc2N)c1F
InChIInChI=1S/C14H13ClFNO3S/c1-20-12-4-2-3-9(14(12)16)8-21(18,19)13-7-10(15)5-6-11(13)17/h2-7H,8,17H2,1H3
InChIKeyMCLTYPBBYUPZPG-UHFFFAOYSA-N
XLogP3.04
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.04
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
3-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
CID 104795752
2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline
CID 81174751
2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline
CID 81183316
5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline
CID 102864558
5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline
CID 81175336
2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline
CID 81201299
4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline
CID 81180514
2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline
CID 102621897
3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107120201
4-chloro-2-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791665
(2-amino-5-chlorophenyl)-(2-fluoro-3-methoxyphenyl)methanone
CID 90097176

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline?
The IUPAC name of 4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline (CID 104795740) is 4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline.
What is the SMILES notation for 4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline?
The canonical SMILES for 4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline is COc1cccc(CS(=O)(=O)c2cc(Cl)ccc2N)c1F.
What is the InChIKey of 4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline?
The InChIKey is MCLTYPBBYUPZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO3S/c1-20-12-4-2-3-9(14(12)16)8-21(18,19)13-7-10(15)5-6-11(13)17/h2-7H,8,17H2,1H3.
What are the key properties of 4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline?
4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline has a molecular weight of 329.78 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline is sourced from PubChem (CID 104795740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).