N-[1-(5-chloro-2-methoxyphenyl)ethyl]-5-fluoro-2-methylsulfonylaniline

C16H17ClFNO3S — CID 58707298

IUPACN-[1-(5-chloro-2-methoxyphenyl)ethyl]-5-fluoro-2-methylsulfonylaniline
SMILESCOc1ccc(Cl)cc1C(C)Nc1cc(F)ccc1S(C)(=O)=O
InChIInChI=1S/C16H17ClFNO3S/c1-10(13-8-11(17)4-6-15(13)22-2)19-14-9-12(18)5-7-16(14)23(3,20)21/h4-10,19H,1-3H3
InChIKeyXEVWXLCNSBWPQF-UHFFFAOYSA-N
MW357.83 g/mol
LogP4.06
Rot. Bonds5

About N-[1-(5-chloro-2-methoxyphenyl)ethyl]-5-fluoro-2-methylsulfonylaniline

N-[1-(5-chloro-2-methoxyphenyl)ethyl]-5-fluoro-2-methylsulfonylaniline (PubChem CID 58707298) has the molecular formula C16H17ClFNO3S and a molecular weight of 357.83 g/mol. Its IUPAC name is N-[1-(5-chloro-2-methoxyphenyl)ethyl]-5-fluoro-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-[1-(5-chloro-2-methoxyphenyl)ethyl]-5-fluoro-2-methylsulfonylaniline
PubChem CID58707298
Molecular FormulaC16H17ClFNO3S
Molecular Weight357.83 g/mol
Exact Mass357.06
IUPAC NameN-[1-(5-chloro-2-methoxyphenyl)ethyl]-5-fluoro-2-methylsulfonylaniline
SMILESCOc1ccc(Cl)cc1C(C)Nc1cc(F)ccc1S(C)(=O)=O
InChIInChI=1S/C16H17ClFNO3S/c1-10(13-8-11(17)4-6-15(13)22-2)19-14-9-12(18)5-7-16(14)23(3,20)21/h4-10,19H,1-3H3
InChIKeyXEVWXLCNSBWPQF-UHFFFAOYSA-N
XLogP4.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.83
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,5-dimethoxyphenyl)ethyl]-2,5-difluoroaniline
CID 43192574
5-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-2-methoxyaniline
CID 43106131
5-chloro-2-fluoro-N-[1-(2-methoxy-5-methylphenyl)ethyl]aniline
CID 43438309
N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methoxy-5-methylaniline
CID 43761125
4-fluoro-1-methoxy-2-[1-(sulfamoylamino)ethyl]benzene
CID 112686064
2,4-dichloro-N-[1-(2-methoxyphenyl)ethyl]aniline
CID 43103375
2,5-dichloro-N-[1-(2-methoxyphenyl)ethyl]aniline
CID 43107869
N-[(1S)-1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline
CID 67147340
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline
CID 43110360
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]ethanesulfonamide
CID 47372622
4-chloro-N-[1-(2,5-dimethoxyphenyl)ethyl]-2-iodoaniline
CID 107632180
1-(3-fluoro-4-methylsulfonylphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]ethanamine
CID 166237203

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-methoxyphenyl)ethyl]-5-fluoro-2-methylsulfonylaniline?
The IUPAC name of N-[1-(5-chloro-2-methoxyphenyl)ethyl]-5-fluoro-2-methylsulfonylaniline (CID 58707298) is N-[1-(5-chloro-2-methoxyphenyl)ethyl]-5-fluoro-2-methylsulfonylaniline.
What is the SMILES notation for N-[1-(5-chloro-2-methoxyphenyl)ethyl]-5-fluoro-2-methylsulfonylaniline?
The canonical SMILES for N-[1-(5-chloro-2-methoxyphenyl)ethyl]-5-fluoro-2-methylsulfonylaniline is COc1ccc(Cl)cc1C(C)Nc1cc(F)ccc1S(C)(=O)=O.
What is the InChIKey of N-[1-(5-chloro-2-methoxyphenyl)ethyl]-5-fluoro-2-methylsulfonylaniline?
The InChIKey is XEVWXLCNSBWPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO3S/c1-10(13-8-11(17)4-6-15(13)22-2)19-14-9-12(18)5-7-16(14)23(3,20)21/h4-10,19H,1-3H3.
What are the key properties of N-[1-(5-chloro-2-methoxyphenyl)ethyl]-5-fluoro-2-methylsulfonylaniline?
N-[1-(5-chloro-2-methoxyphenyl)ethyl]-5-fluoro-2-methylsulfonylaniline has a molecular weight of 357.83 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-methoxyphenyl)ethyl]-5-fluoro-2-methylsulfonylaniline is sourced from PubChem (CID 58707298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).