[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate

C17H14ClN3O5S — CID 25489441

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
SMILESC[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C17H14ClN3O5S/c1-10(16(22)21-12-4-2-3-11(7-12)9-19)26-17(23)14-8-13(27(20,24)25)5-6-15(14)18/h2-8,10H,1H3,(H,21,22)(H2,20,24,25)/t10-/m0/s1
InChIKeyBOIFKWPYEXQERN-JTQLQIEISA-N
MW407.84 g/mol
LogP2.04
Rot. Bonds5

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate (PubChem CID 25489441) has the molecular formula C17H14ClN3O5S and a molecular weight of 407.84 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
PubChem CID25489441
Molecular FormulaC17H14ClN3O5S
Molecular Weight407.84 g/mol
Exact Mass407.03
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
SMILESC[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C17H14ClN3O5S/c1-10(16(22)21-12-4-2-3-11(7-12)9-19)26-17(23)14-8-13(27(20,24)25)5-6-15(14)18/h2-8,10H,1H3,(H,21,22)(H2,20,24,25)/t10-/m0/s1
InChIKeyBOIFKWPYEXQERN-JTQLQIEISA-N
XLogP2.04
TPSA139.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.84
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942718
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942720
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 16528271
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42985996
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993767
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984974
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679828
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837449
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009511

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate (CID 25489441) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate is C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The InChIKey is BOIFKWPYEXQERN-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14ClN3O5S/c1-10(16(22)21-12-4-2-3-11(7-12)9-19)26-17(23)14-8-13(27(20,24)25)5-6-15(14)18/h2-8,10H,1H3,(H,21,22)(H2,20,24,25)/t10-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate has a molecular weight of 407.84 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 25489441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).