N-[1-(2-chloro-6-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline

C16H17ClFNO4S2 — CID 133356473

IUPACN-[1-(2-chloro-6-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline
SMILESCC(Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)c1c(F)cccc1Cl
InChIInChI=1S/C16H17ClFNO4S2/c1-10(16-12(17)5-4-6-13(16)18)19-14-8-7-11(24(2,20)21)9-15(14)25(3,22)23/h4-10,19H,1-3H3
InChIKeyMQLOOHXNOUQETL-UHFFFAOYSA-N
MW405.90 g/mol
LogP3.46
Rot. Bonds5

About N-[1-(2-chloro-6-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline

N-[1-(2-chloro-6-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline (PubChem CID 133356473) has the molecular formula C16H17ClFNO4S2 and a molecular weight of 405.90 g/mol. Its IUPAC name is N-[1-(2-chloro-6-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline.

Molecular Properties

Compound NameN-[1-(2-chloro-6-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline
PubChem CID133356473
Molecular FormulaC16H17ClFNO4S2
Molecular Weight405.90 g/mol
Exact Mass405.03
IUPAC NameN-[1-(2-chloro-6-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline
SMILESCC(Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)c1c(F)cccc1Cl
InChIInChI=1S/C16H17ClFNO4S2/c1-10(16-12(17)5-4-6-13(16)18)19-14-8-7-11(24(2,20)21)9-15(14)25(3,22)23/h4-10,19H,1-3H3
InChIKeyMQLOOHXNOUQETL-UHFFFAOYSA-N
XLogP3.46
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline
CID 133312059
2-[(1R)-1-[2,4-bis(methylsulfonyl)phenyl]sulfanylethyl]-1,3-difluorobenzene
CID 95040843
2-chloro-N-[1-(2,6-difluorophenyl)ethyl]aniline
CID 43111468
N'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine
CID 42927019
N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 51271206
2,4-bis(methylsulfonyl)-N-[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline
CID 97018973
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylsulfonylbenzenesulfonamide
CID 47030334
(2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid
CID 122049106
N-[1-(2-fluorophenyl)ethyl]-2-methylsulfonylaniline
CID 43232220
2-chloro-N-[1-(3-methylphenyl)ethyl]-5-methylsulfonylaniline
CID 43780658
N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 134585706
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160194

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-6-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline?
The IUPAC name of N-[1-(2-chloro-6-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline (CID 133356473) is N-[1-(2-chloro-6-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline.
What is the SMILES notation for N-[1-(2-chloro-6-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline?
The canonical SMILES for N-[1-(2-chloro-6-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline is CC(Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)c1c(F)cccc1Cl.
What is the InChIKey of N-[1-(2-chloro-6-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline?
The InChIKey is MQLOOHXNOUQETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO4S2/c1-10(16-12(17)5-4-6-13(16)18)19-14-8-7-11(24(2,20)21)9-15(14)25(3,22)23/h4-10,19H,1-3H3.
What are the key properties of N-[1-(2-chloro-6-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline?
N-[1-(2-chloro-6-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline has a molecular weight of 405.90 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-6-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline is sourced from PubChem (CID 133356473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).