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

C14H13ClFNO3S — CID 104795752

IUPAC3-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
SMILESCOc1cccc(CS(=O)(=O)c2c(N)cccc2Cl)c1F
InChIInChI=1S/C14H13ClFNO3S/c1-20-12-7-2-4-9(13(12)16)8-21(18,19)14-10(15)5-3-6-11(14)17/h2-7H,8,17H2,1H3
InChIKeyKSIKNWGIHKXNSM-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.04
Rot. Bonds4

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

3-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline (PubChem CID 104795752) has the molecular formula C14H13ClFNO3S and a molecular weight of 329.78 g/mol. Its IUPAC name is 3-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
PubChem CID104795752
Molecular FormulaC14H13ClFNO3S
Molecular Weight329.78 g/mol
Exact Mass329.03
IUPAC Name3-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
SMILESCOc1cccc(CS(=O)(=O)c2c(N)cccc2Cl)c1F
InChIInChI=1S/C14H13ClFNO3S/c1-20-12-7-2-4-9(13(12)16)8-21(18,19)14-10(15)5-3-6-11(14)17/h2-7H,8,17H2,1H3
InChIKeyKSIKNWGIHKXNSM-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

4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
CID 104795740
3-chloro-2-[(2-chlorophenyl)methylsulfonyl]aniline
CID 81186152
3-chloro-2-[(2,4-difluorophenyl)methylsulfonyl]aniline
CID 81181540
3-chloro-2-(methoxymethylsulfonyl)aniline
CID 81182200
3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
CID 81185154
1-(2-aminophenyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 113453735
3-chloro-2-[(4-methylphenyl)methylsulfonyl]aniline
CID 81185256
N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine
CID 89169985
3-chloro-2-(2,2,2-trifluoroethylsulfonyl)aniline
CID 81182114
1-chloro-2-fluoro-3-methoxybenzene;methane
CID 142301090
2-chloro-4-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline
CID 102864660
4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486300

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline?
The IUPAC name of 3-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline (CID 104795752) is 3-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline.
What is the SMILES notation for 3-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline?
The canonical SMILES for 3-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline is COc1cccc(CS(=O)(=O)c2c(N)cccc2Cl)c1F.
What is the InChIKey of 3-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline?
The InChIKey is KSIKNWGIHKXNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO3S/c1-20-12-7-2-4-9(13(12)16)8-21(18,19)14-10(15)5-3-6-11(14)17/h2-7H,8,17H2,1H3.
What are the key properties of 3-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline?
3-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 3-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline is sourced from PubChem (CID 104795752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).