(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1R,2R,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine

C38H44Cl2F8N6O4S4 — CID 157359111

About (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1R,2R,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine

(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1R,2R,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine (PubChem CID 157359111) has the molecular formula C38H44Cl2F8N6O4S4 and a molecular weight of 999.97 g/mol. Its IUPAC name is (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1R,2R,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1R,2R,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine
• PubChem CID: 157359111
• Molecular Formula: C38H44Cl2F8N6O4S4
• Molecular Weight: 999.97 g/mol
• Exact Mass: 998.16
• IUPAC Name: (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1R,2R,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine
• SMILES: CN(C)[C@@H]1CC[C@H](C(F)(F)F)C[C@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(C)[C@H]1CC[C@@H](C(F)(F)F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl
• InChI: InChI=1S/2C19H22ClF4N3O2S2/c2*1-27(2)16-4-3-11(19(22,23)24)7-15(16)26-14-9-13(21)17(8-12(14)20)31(28,29)10-18-25-5-6-30-18/h2*5-6,8-9,11,15-16,26H,3-4,7,10H2,1-2H3/t2*11-,15+,16+/m10/s1
• InChIKey: BIKWCHLFPPKKOV-YBMILBERSA-N
• XLogP: 9.97
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.97
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1R,2R,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?

The IUPAC name of (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1R,2R,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine (CID 157359111) is (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1R,2R,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine.

What is the SMILES notation for (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1R,2R,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?

The canonical SMILES for (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1R,2R,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine is CN(C)[C@@H]1CC[C@H](C(F)(F)F)C[C@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(C)[C@H]1CC[C@@H](C(F)(F)F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.

What is the InChIKey of (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1R,2R,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?

The InChIKey is BIKWCHLFPPKKOV-YBMILBERSA-N. The full InChI is InChI=1S/2C19H22ClF4N3O2S2/c2*1-27(2)16-4-3-11(19(22,23)24)7-15(16)26-14-9-13(21)17(8-12(14)20)31(28,29)10-18-25-5-6-30-18/h2*5-6,8-9,11,15-16,26H,3-4,7,10H2,1-2H3/t2*11-,15+,16+/m10/s1.

What are the key properties of (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1R,2R,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?

(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1R,2R,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine has a molecular weight of 999.97 g/mol, XLogP of 9.97, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine;(1R,2R,4S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 157359111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).