2-chloro-N-[(1S)-1-(2-chlorophenyl)propyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;sulfane;2,2,2-trifluoroacetic acid

C22H21Cl2F4N3O4S2 — CID 162088288

About 2-chloro-N-[(1S)-1-(2-chlorophenyl)propyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;sulfane;2,2,2-trifluoroacetic acid

2-chloro-N-[(1S)-1-(2-chlorophenyl)propyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;sulfane;2,2,2-trifluoroacetic acid (PubChem CID 162088288) has the molecular formula C22H21Cl2F4N3O4S2 and a molecular weight of 602.46 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-(2-chlorophenyl)propyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;sulfane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-chloro-N-[(1S)-1-(2-chlorophenyl)propyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;sulfane;2,2,2-trifluoroacetic acid
• PubChem CID: 162088288
• Molecular Formula: C22H21Cl2F4N3O4S2
• Molecular Weight: 602.46 g/mol
• Exact Mass: 601.03
• IUPAC Name: 2-chloro-N-[(1S)-1-(2-chlorophenyl)propyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;sulfane;2,2,2-trifluoroacetic acid
• SMILES: CC[C@H](Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl)c1ccccc1Cl.O=C(O)C(F)(F)F.S
• InChI: InChI=1S/C20H18Cl2FN3O2S.C2HF3O2.H2S/c1-2-18(14-5-3-4-6-15(14)21)26-19-10-17(23)20(9-16(19)22)29(27,28)11-13-7-8-24-12-25-13;3-2(4,5)1(6)7;/h3-10,12,18,26H,2,11H2,1H3;(H,6,7);1H2/t18-;;/m0../s1
• InChIKey: ZNWKXUOJCWCBNR-NTEVMMBTSA-N
• XLogP: 6.21
• TPSA: 109.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.46
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-1-(2-chlorophenyl)propyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;sulfane;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-chloro-N-[(1S)-1-(2-chlorophenyl)propyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;sulfane;2,2,2-trifluoroacetic acid (CID 162088288) is 2-chloro-N-[(1S)-1-(2-chlorophenyl)propyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;sulfane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-chloro-N-[(1S)-1-(2-chlorophenyl)propyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;sulfane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-chloro-N-[(1S)-1-(2-chlorophenyl)propyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;sulfane;2,2,2-trifluoroacetic acid is CC[C@H](Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl)c1ccccc1Cl.O=C(O)C(F)(F)F.S.

What is the InChIKey of 2-chloro-N-[(1S)-1-(2-chlorophenyl)propyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;sulfane;2,2,2-trifluoroacetic acid?

The InChIKey is ZNWKXUOJCWCBNR-NTEVMMBTSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O2S.C2HF3O2.H2S/c1-2-18(14-5-3-4-6-15(14)21)26-19-10-17(23)20(9-16(19)22)29(27,28)11-13-7-8-24-12-25-13;3-2(4,5)1(6)7;/h3-10,12,18,26H,2,11H2,1H3;(H,6,7);1H2/t18-;;/m0../s1.

What are the key properties of 2-chloro-N-[(1S)-1-(2-chlorophenyl)propyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;sulfane;2,2,2-trifluoroacetic acid?

2-chloro-N-[(1S)-1-(2-chlorophenyl)propyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;sulfane;2,2,2-trifluoroacetic acid has a molecular weight of 602.46 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(1S)-1-(2-chlorophenyl)propyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;sulfane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162088288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).