trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-(2-fluoroethyl)-2-N-methylcyclohexane-1,2-diamine

C19H24ClF2N3O2S2 — CID 157073556

IUPACtrans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-(2-fluoroethyl)-2-N-methylcyclohexane-1,2-diamine
SMILESCN(CCF)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl
InChIInChI=1S/C19H24ClF2N3O2S2/c1-25(8-6-21)17-5-3-2-4-15(17)24-16-11-14(22)18(10-13(16)20)29(26,27)12-19-23-7-9-28-19/h7,9-11,15,17,24H,2-6,8,12H2,1H3/t15-,17-/m0/s1
InChIKeyIHJRJMIKAMLQFX-RDJZCZTQSA-N
MW464.00 g/mol
LogP4.53
Rot. Bonds8

About trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-(2-fluoroethyl)-2-N-methylcyclohexane-1,2-diamine

trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-(2-fluoroethyl)-2-N-methylcyclohexane-1,2-diamine (PubChem CID 157073556) has the molecular formula C19H24ClF2N3O2S2 and a molecular weight of 464.00 g/mol. Its IUPAC name is trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-(2-fluoroethyl)-2-N-methylcyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-(2-fluoroethyl)-2-N-methylcyclohexane-1,2-diamine
PubChem CID157073556
Molecular FormulaC19H24ClF2N3O2S2
Molecular Weight464.00 g/mol
Exact Mass463.10
IUPAC Nametrans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-(2-fluoroethyl)-2-N-methylcyclohexane-1,2-diamine
SMILESCN(CCF)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl
InChIInChI=1S/C19H24ClF2N3O2S2/c1-25(8-6-21)17-5-3-2-4-15(17)24-16-11-14(22)18(10-13(16)20)29(26,27)12-19-23-7-9-28-19/h7,9-11,15,17,24H,2-6,8,12H2,1H3/t15-,17-/m0/s1
InChIKeyIHJRJMIKAMLQFX-RDJZCZTQSA-N
XLogP4.53
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.00
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-(2-fluoroethyl)-2-N-methylcyclohexane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-(2-fluoroethyl)-2-N-methylcyclohexane-1,2-diamine (CID 157073556) is trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-(2-fluoroethyl)-2-N-methylcyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-(2-fluoroethyl)-2-N-methylcyclohexane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-(2-fluoroethyl)-2-N-methylcyclohexane-1,2-diamine is CN(CCF)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.
What is the InChIKey of trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-(2-fluoroethyl)-2-N-methylcyclohexane-1,2-diamine?
The InChIKey is IHJRJMIKAMLQFX-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H24ClF2N3O2S2/c1-25(8-6-21)17-5-3-2-4-15(17)24-16-11-14(22)18(10-13(16)20)29(26,27)12-19-23-7-9-28-19/h7,9-11,15,17,24H,2-6,8,12H2,1H3/t15-,17-/m0/s1.
What are the key properties of trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-(2-fluoroethyl)-2-N-methylcyclohexane-1,2-diamine?
trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-(2-fluoroethyl)-2-N-methylcyclohexane-1,2-diamine has a molecular weight of 464.00 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-(2-fluoroethyl)-2-N-methylcyclohexane-1,2-diamine is sourced from PubChem (CID 157073556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).