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

C18H23ClFN3O2S2 — CID 149457504

IUPACtrans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine
SMILESCN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2cscn2)cc1Cl
InChIInChI=1S/C18H23ClFN3O2S2/c1-23(2)17-6-4-3-5-15(17)22-16-8-14(20)18(7-13(16)19)27(24,25)10-12-9-26-11-21-12/h7-9,11,15,17,22H,3-6,10H2,1-2H3/t15-,17-/m0/s1
InChIKeyYYVYWIQERQNAPO-RDJZCZTQSA-N
MW431.99 g/mol
LogP4.19
Rot. Bonds6

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

trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine (PubChem CID 149457504) has the molecular formula C18H23ClFN3O2S2 and a molecular weight of 431.99 g/mol. Its IUPAC name is trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine
PubChem CID149457504
Molecular FormulaC18H23ClFN3O2S2
Molecular Weight431.99 g/mol
Exact Mass431.09
IUPAC Nametrans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine
SMILESCN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2cscn2)cc1Cl
InChIInChI=1S/C18H23ClFN3O2S2/c1-23(2)17-6-4-3-5-15(17)22-16-8-14(20)18(7-13(16)19)27(24,25)10-12-9-26-11-21-12/h7-9,11,15,17,22H,3-6,10H2,1-2H3/t15-,17-/m0/s1
InChIKeyYYVYWIQERQNAPO-RDJZCZTQSA-N
XLogP4.19
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine with MolForge

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Related Compounds

5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429539
US10227338, Example 114
CID 129135197
US10227338, Example 76
CID 129135651
US10227338, Example 123
CID 129135834
US10227338, Example 121
CID 129135856
US10227338, Example 1
CID 129136171
US10227338, Example 26
CID 129136179
US10227338, Example 35
CID 129136183
US10227338, Example 47
CID 129136246
US10227338, Example 93
CID 129136250
US10227338, Example 34
CID 129136263
US10227338, Example 94
CID 129136295

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine (CID 149457504) is trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine is CN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2cscn2)cc1Cl.
What is the InChIKey of trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine?
The InChIKey is YYVYWIQERQNAPO-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H23ClFN3O2S2/c1-23(2)17-6-4-3-5-15(17)22-16-8-14(20)18(7-13(16)19)27(24,25)10-12-9-26-11-21-12/h7-9,11,15,17,22H,3-6,10H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine?
trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine has a molecular weight of 431.99 g/mol, XLogP of 4.19, 6 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-4-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine is sourced from PubChem (CID 149457504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).