[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

C19H27FN2O5S — CID 11920040

IUPAC[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F
InChIInChI=1S/C19H27FN2O5S/c1-12-6-5-7-17(13(12)2)21-18(23)11-27-19(24)15-10-14(8-9-16(15)20)28(25,26)22(3)4/h8-10,12-13,17H,5-7,11H2,1-4H3,(H,21,23)/t12-,13+,17+/m0/s1
InChIKeyDTRQDRCIMWBANL-OGHNNQOOSA-N
MW414.50 g/mol
LogP2.17
Rot. Bonds6

About [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (PubChem CID 11920040) has the molecular formula C19H27FN2O5S and a molecular weight of 414.50 g/mol. Its IUPAC name is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
PubChem CID11920040
Molecular FormulaC19H27FN2O5S
Molecular Weight414.50 g/mol
Exact Mass414.16
IUPAC Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F
InChIInChI=1S/C19H27FN2O5S/c1-12-6-5-7-17(13(12)2)21-18(23)11-27-19(24)15-10-14(8-9-16(15)20)28(25,26)22(3)4/h8-10,12-13,17H,5-7,11H2,1-4H3,(H,21,23)/t12-,13+,17+/m0/s1
InChIKeyDTRQDRCIMWBANL-OGHNNQOOSA-N
XLogP2.17
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate with MolForge

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Related Compounds

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 11930384
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976303
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 11919612
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 41070596
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 11920413
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 11917615
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2435807
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 51665636
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 51665635
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8600738
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500153
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 41166521

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (CID 11920040) is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F.
What is the InChIKey of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is DTRQDRCIMWBANL-OGHNNQOOSA-N. The full InChI is InChI=1S/C19H27FN2O5S/c1-12-6-5-7-17(13(12)2)21-18(23)11-27-19(24)15-10-14(8-9-16(15)20)28(25,26)22(3)4/h8-10,12-13,17H,5-7,11H2,1-4H3,(H,21,23)/t12-,13+,17+/m0/s1.
What are the key properties of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 414.50 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 11920040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).