[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

C19H18ClN3O6S — CID 27738655

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)ccc1Cl
InChIInChI=1S/C19H18ClN3O6S/c1-12(18(24)22-15-7-4-13(11-21)5-8-15)29-19(25)14-6-9-16(20)17(10-14)30(26,27)23(2)28-3/h4-10,12H,1-3H3,(H,22,24)/t12-/m1/s1
InChIKeyGRDNNLSIBGRYSL-GFCCVEGCSA-N
MW451.89 g/mol
LogP2.58
Rot. Bonds7

About [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 27738655) has the molecular formula C19H18ClN3O6S and a molecular weight of 451.89 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID27738655
Molecular FormulaC19H18ClN3O6S
Molecular Weight451.89 g/mol
Exact Mass451.06
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)ccc1Cl
InChIInChI=1S/C19H18ClN3O6S/c1-12(18(24)22-15-7-4-13(11-21)5-8-15)29-19(25)14-6-9-16(20)17(10-14)30(26,27)23(2)28-3/h4-10,12H,1-3H3,(H,22,24)/t12-/m1/s1
InChIKeyGRDNNLSIBGRYSL-GFCCVEGCSA-N
XLogP2.58
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722333
[(2S)-3-oxobutan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722317
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 46684950
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722327
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722300
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510482
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011548
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
[(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 98383221
2-(2-chloro-4-cyanophenoxy)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]propanamide
CID 24500716
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55422080
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018615

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (CID 27738655) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)ccc1Cl.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is GRDNNLSIBGRYSL-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18ClN3O6S/c1-12(18(24)22-15-7-4-13(11-21)5-8-15)29-19(25)14-6-9-16(20)17(10-14)30(26,27)23(2)28-3/h4-10,12H,1-3H3,(H,22,24)/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 451.89 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 27738655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).