[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate

C20H30N2O5S — CID 8954915

IUPAC[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
SMILESCC[C@H](C)NS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H30N2O5S/c1-4-15(2)21-28(25,26)18-11-9-17(10-12-18)20(24)27-16(3)19(23)22-13-7-5-6-8-14-22/h9-12,15-16,21H,4-8,13-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyAWNHSGZIZOJLRZ-HOTGVXAUSA-N
MW410.54 g/mol
LogP2.71
Rot. Bonds7

About [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate

[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate (PubChem CID 8954915) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
PubChem CID8954915
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
SMILESCC[C@H](C)NS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H30N2O5S/c1-4-15(2)21-28(25,26)18-11-9-17(10-12-18)20(24)27-16(3)19(23)22-13-7-5-6-8-14-22/h9-12,15-16,21H,4-8,13-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyAWNHSGZIZOJLRZ-HOTGVXAUSA-N
XLogP2.71
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 8705295
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 8954900
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8954903
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
CID 26007765
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 8663364
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8641565
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8954891
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 7765852
methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 8954841
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 27343129
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943976

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate (CID 8954915) is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate is CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)N2CCCCCC2)cc1.
What is the InChIKey of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate?
The InChIKey is AWNHSGZIZOJLRZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-4-15(2)21-28(25,26)18-11-9-17(10-12-18)20(24)27-16(3)19(23)22-13-7-5-6-8-14-22/h9-12,15-16,21H,4-8,13-14H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate?
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate has a molecular weight of 410.54 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 8954915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).