[1-(azepan-1-yl)-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate

C18H26N2O5S — CID 55935697

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
SMILESCC(OC(=O)[C@H](C)NS(=O)(=O)c1ccccc1)C(=O)N1CCCCCC1
InChIInChI=1S/C18H26N2O5S/c1-14(19-26(23,24)16-10-6-5-7-11-16)18(22)25-15(2)17(21)20-12-8-3-4-9-13-20/h5-7,10-11,14-15,19H,3-4,8-9,12-13H2,1-2H3/t14-,15?/m0/s1
InChIKeyLQNSIQIACJXGBD-MLCCFXAWSA-N
MW382.48 g/mol
LogP1.69
Rot. Bonds6

About [1-(azepan-1-yl)-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate

[1-(azepan-1-yl)-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate (PubChem CID 55935697) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
PubChem CID55935697
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
SMILESCC(OC(=O)[C@H](C)NS(=O)(=O)c1ccccc1)C(=O)N1CCCCCC1
InChIInChI=1S/C18H26N2O5S/c1-14(19-26(23,24)16-10-6-5-7-11-16)18(22)25-15(2)17(21)20-12-8-3-4-9-13-20/h5-7,10-11,14-15,19H,3-4,8-9,12-13H2,1-2H3/t14-,15?/m0/s1
InChIKeyLQNSIQIACJXGBD-MLCCFXAWSA-N
XLogP1.69
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 51089554
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
CID 26007765
N-[(2S)-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzenesulfonamide
CID 55935432
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] (2R)-2-(phenylcarbamoylamino)propanoate
CID 30825149
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 8954915
4-fluoro-N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 93417335
N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 95276198
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
CID 55941904
3-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 94217942
4-ethyl-N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 94654828
(2R)-2-(benzenesulfonamido)propanamide
CID 970705

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate (CID 55935697) is [1-(azepan-1-yl)-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate is CC(OC(=O)[C@H](C)NS(=O)(=O)c1ccccc1)C(=O)N1CCCCCC1.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate?
The InChIKey is LQNSIQIACJXGBD-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-14(19-26(23,24)16-10-6-5-7-11-16)18(22)25-15(2)17(21)20-12-8-3-4-9-13-20/h5-7,10-11,14-15,19H,3-4,8-9,12-13H2,1-2H3/t14-,15?/m0/s1.
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate has a molecular weight of 382.48 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 55935697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).