[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate

C18H19ClN2O5S — CID 7993837

IUPAC[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate
SMILESC[C@H](CNC(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1Cl)c1ccccc1
InChIInChI=1S/C18H19ClN2O5S/c1-12(13-5-3-2-4-6-13)10-21-17(22)11-26-18(23)15-9-14(27(20,24)25)7-8-16(15)19/h2-9,12H,10-11H2,1H3,(H,21,22)(H2,20,24,25)/t12-/m1/s1
InChIKeyBNXYYNOPPPHUBA-GFCCVEGCSA-N
MW410.88 g/mol
LogP2.06
Rot. Bonds7

About [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate

[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate (PubChem CID 7993837) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate
PubChem CID7993837
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate
SMILESC[C@H](CNC(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1Cl)c1ccccc1
InChIInChI=1S/C18H19ClN2O5S/c1-12(13-5-3-2-4-6-13)10-21-17(22)11-26-18(23)15-9-14(27(20,24)25)7-8-16(15)19/h2-9,12H,10-11H2,1H3,(H,21,22)(H2,20,24,25)/t12-/m1/s1
InChIKeyBNXYYNOPPPHUBA-GFCCVEGCSA-N
XLogP2.06
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate with MolForge

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Related Compounds

[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2,5-dichlorobenzoate
CID 7723030
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8012411
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 46792843
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503150
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,5-dimethylbenzoate
CID 8535856
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloropyridine-3-carboxylate
CID 7867520
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7679735
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate
CID 9009387
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524366
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570855
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570853
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993898

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate (CID 7993837) is [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate is C[C@H](CNC(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1Cl)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate?
The InChIKey is BNXYYNOPPPHUBA-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-12(13-5-3-2-4-6-13)10-21-17(22)11-26-18(23)15-9-14(27(20,24)25)7-8-16(15)19/h2-9,12H,10-11H2,1H3,(H,21,22)(H2,20,24,25)/t12-/m1/s1.
What are the key properties of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate?
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate has a molecular weight of 410.88 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 7993837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).