2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline

C14H13ClFNO3S — CID 81192658

IUPAC2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline
SMILESCOc1ccc(Cl)cc1CS(=O)(=O)c1cc(F)ccc1N
InChIInChI=1S/C14H13ClFNO3S/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
InChIKeyHFDHUPDKGRHBEI-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.04
Rot. Bonds4

About 2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline

2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline (PubChem CID 81192658) has the molecular formula C14H13ClFNO3S and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline
PubChem CID81192658
Molecular FormulaC14H13ClFNO3S
Molecular Weight329.78 g/mol
Exact Mass329.03
IUPAC Name2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline
SMILESCOc1ccc(Cl)cc1CS(=O)(=O)c1cc(F)ccc1N
InChIInChI=1S/C14H13ClFNO3S/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
InChIKeyHFDHUPDKGRHBEI-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

5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline
CID 81175336
2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline
CID 81174751
3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43519114
4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
CID 104795740
2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline
CID 102621897
5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline
CID 81186279
2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline
CID 81201299
2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline
CID 81183316
4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79527710
2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81182884
2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline
CID 81191620
2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 55873231

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline?
The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline (CID 81192658) is 2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline?
The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline is COc1ccc(Cl)cc1CS(=O)(=O)c1cc(F)ccc1N.
What is the InChIKey of 2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline?
The InChIKey is HFDHUPDKGRHBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO3S/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-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline?
2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline 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 2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline is sourced from PubChem (CID 81192658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).