2-chloro-N-[(2-ethyl-6-fluorophenyl)methyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline

C19H17ClF2N2O2S2 — CID 158458399

IUPAC2-chloro-N-[(2-ethyl-6-fluorophenyl)methyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
SMILESCCc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Cc2cscn2)cc1Cl
InChIInChI=1S/C19H17ClF2N2O2S2/c1-2-12-4-3-5-16(21)14(12)8-23-18-7-17(22)19(6-15(18)20)28(25,26)10-13-9-27-11-24-13/h3-7,9,11,23H,2,8,10H2,1H3
InChIKeyHEVXIBANXULGPK-UHFFFAOYSA-N
MW442.94 g/mol
LogP5.22
Rot. Bonds7

About 2-chloro-N-[(2-ethyl-6-fluorophenyl)methyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline

2-chloro-N-[(2-ethyl-6-fluorophenyl)methyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline (PubChem CID 158458399) has the molecular formula C19H17ClF2N2O2S2 and a molecular weight of 442.94 g/mol. Its IUPAC name is 2-chloro-N-[(2-ethyl-6-fluorophenyl)methyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[(2-ethyl-6-fluorophenyl)methyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
PubChem CID158458399
Molecular FormulaC19H17ClF2N2O2S2
Molecular Weight442.94 g/mol
Exact Mass442.04
IUPAC Name2-chloro-N-[(2-ethyl-6-fluorophenyl)methyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
SMILESCCc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Cc2cscn2)cc1Cl
InChIInChI=1S/C19H17ClF2N2O2S2/c1-2-12-4-3-5-16(21)14(12)8-23-18-7-17(22)19(6-15(18)20)28(25,26)10-13-9-27-11-24-13/h3-7,9,11,23H,2,8,10H2,1H3
InChIKeyHEVXIBANXULGPK-UHFFFAOYSA-N
XLogP5.22
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.94
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 160903451
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585890
5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134598733
[[5-chloro-4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate
CID 134585858
3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 160826613
5-chloro-4-[[2-chloro-6-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585673
5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134602616
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[2-fluoro-6-(methoxymethyl)phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134586031
N-[[2-(azetidin-1-ylmethyl)phenyl]methyl]-2-ethenyl-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline;formic acid
CID 162184217
[[5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methoxyazetidin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate
CID 134585599
4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585910
N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-3-methyl-5-(1,3-thiazol-4-ylmethylsulfonyl)pyridin-2-amine;formic acid
CID 161364200

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-ethyl-6-fluorophenyl)methyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline?
The IUPAC name of 2-chloro-N-[(2-ethyl-6-fluorophenyl)methyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline (CID 158458399) is 2-chloro-N-[(2-ethyl-6-fluorophenyl)methyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline.
What is the SMILES notation for 2-chloro-N-[(2-ethyl-6-fluorophenyl)methyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline?
The canonical SMILES for 2-chloro-N-[(2-ethyl-6-fluorophenyl)methyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline is CCc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Cc2cscn2)cc1Cl.
What is the InChIKey of 2-chloro-N-[(2-ethyl-6-fluorophenyl)methyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline?
The InChIKey is HEVXIBANXULGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N2O2S2/c1-2-12-4-3-5-16(21)14(12)8-23-18-7-17(22)19(6-15(18)20)28(25,26)10-13-9-27-11-24-13/h3-7,9,11,23H,2,8,10H2,1H3.
What are the key properties of 2-chloro-N-[(2-ethyl-6-fluorophenyl)methyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline?
2-chloro-N-[(2-ethyl-6-fluorophenyl)methyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline has a molecular weight of 442.94 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-ethyl-6-fluorophenyl)methyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline is sourced from PubChem (CID 158458399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).