[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate

C18H25FN2O5S — CID 11924749

IUPAC[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1F
InChIInChI=1S/C18H25FN2O5S/c1-10-5-4-6-16(11(10)2)21-17(22)12(3)26-18(23)14-9-13(27(20,24)25)7-8-15(14)19/h7-12,16H,4-6H2,1-3H3,(H,21,22)(H2,20,24,25)/t10-,11-,12-,16+/m1/s1
InChIKeyUYVZCUOXOLVQKE-QHSOUUPTSA-N
MW400.47 g/mol
LogP1.96
Rot. Bonds5

About [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate

[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate (PubChem CID 11924749) has the molecular formula C18H25FN2O5S and a molecular weight of 400.47 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
PubChem CID11924749
Molecular FormulaC18H25FN2O5S
Molecular Weight400.47 g/mol
Exact Mass400.15
IUPAC Name[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1F
InChIInChI=1S/C18H25FN2O5S/c1-10-5-4-6-16(11(10)2)21-17(22)12(3)26-18(23)14-9-13(27(20,24)25)7-8-15(14)19/h7-12,16H,4-6H2,1-3H3,(H,21,22)(H2,20,24,25)/t10-,11-,12-,16+/m1/s1
InChIKeyUYVZCUOXOLVQKE-QHSOUUPTSA-N
XLogP1.96
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46793116
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 11930737
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 11917611
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 98869513
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 11908579
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 11908881
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 11916058
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 11920040
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 11938444
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923256
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104173
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 11925863

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate (CID 11924749) is [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1F.
What is the InChIKey of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The InChIKey is UYVZCUOXOLVQKE-QHSOUUPTSA-N. The full InChI is InChI=1S/C18H25FN2O5S/c1-10-5-4-6-16(11(10)2)21-17(22)12(3)26-18(23)14-9-13(27(20,24)25)7-8-15(14)19/h7-12,16H,4-6H2,1-3H3,(H,21,22)(H2,20,24,25)/t10-,11-,12-,16+/m1/s1.
What are the key properties of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate has a molecular weight of 400.47 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 11924749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).