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

C18H14Cl2F2N2O2S2 — CID 160903451

IUPAC2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Cc2cscn2)cc1Cl)c1cccc(Cl)c1F
InChIInChI=1S/C18H14Cl2F2N2O2S2/c1-10(12-3-2-4-13(19)18(12)22)24-16-6-15(21)17(5-14(16)20)28(25,26)8-11-7-27-9-23-11/h2-7,9-10,24H,8H2,1H3/t10-/m0/s1
InChIKeySPUVISBAQDPAFH-JTQLQIEISA-N
MW463.36 g/mol
LogP5.88
Rot. Bonds6

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

2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline (PubChem CID 160903451) has the molecular formula C18H14Cl2F2N2O2S2 and a molecular weight of 463.36 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
PubChem CID160903451
Molecular FormulaC18H14Cl2F2N2O2S2
Molecular Weight463.36 g/mol
Exact Mass461.98
IUPAC Name2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Cc2cscn2)cc1Cl)c1cccc(Cl)c1F
InChIInChI=1S/C18H14Cl2F2N2O2S2/c1-10(12-3-2-4-13(19)18(12)22)24-16-6-15(21)17(5-14(16)20)28(25,26)8-11-7-27-9-23-11/h2-7,9-10,24H,8H2,1H3/t10-/m0/s1
InChIKeySPUVISBAQDPAFH-JTQLQIEISA-N
XLogP5.88
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.36
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134598618
2-chloro-N-[(2-ethyl-6-fluorophenyl)methyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 158458399
2-chloro-5-fluoro-N-[(1S)-1-isoquinolin-8-ylethyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline
CID 159288983
5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585789
5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 175233043
5-chloro-4-[[(1R)-1-[3-[(dimethylamino)methyl]phenyl]ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585411
[4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134585667
5-chloro-4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585563
5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585354
[5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134586258
4-[[(1S)-1-[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide;formic acid
CID 134585936
(2R)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N,2-dimethylpyrrolidin-3-amine
CID 158660013

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline?
The IUPAC name of 2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline (CID 160903451) is 2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline.
What is the SMILES notation for 2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline?
The canonical SMILES for 2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline is C[C@H](Nc1cc(F)c(S(=O)(=O)Cc2cscn2)cc1Cl)c1cccc(Cl)c1F.
What is the InChIKey of 2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline?
The InChIKey is SPUVISBAQDPAFH-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14Cl2F2N2O2S2/c1-10(12-3-2-4-13(19)18(12)22)24-16-6-15(21)17(5-14(16)20)28(25,26)8-11-7-27-9-23-11/h2-7,9-10,24H,8H2,1H3/t10-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline?
2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline has a molecular weight of 463.36 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline is sourced from PubChem (CID 160903451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).