[(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

C19H16Cl2N2O4S — CID 2617618

IUPAC[(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)O[C@H](C)C#N)ccc1Cl
InChIInChI=1S/C19H16Cl2N2O4S/c1-3-10-23(16-7-5-15(20)6-8-16)28(25,26)18-11-14(4-9-17(18)21)19(24)27-13(2)12-22/h3-9,11,13H,1,10H2,2H3/t13-/m1/s1
InChIKeyVTDDCFBVYIBZCB-CYBMUJFWSA-N
MW439.32 g/mol
LogP4.44
Rot. Bonds7

About [(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

[(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 2617618) has the molecular formula C19H16Cl2N2O4S and a molecular weight of 439.32 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
PubChem CID2617618
Molecular FormulaC19H16Cl2N2O4S
Molecular Weight439.32 g/mol
Exact Mass438.02
IUPAC Name[(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)O[C@H](C)C#N)ccc1Cl
InChIInChI=1S/C19H16Cl2N2O4S/c1-3-10-23(16-7-5-15(20)6-8-16)28(25,26)18-11-14(4-9-17(18)21)19(24)27-13(2)12-22/h3-9,11,13H,1,10H2,2H3/t13-/m1/s1
InChIKeyVTDDCFBVYIBZCB-CYBMUJFWSA-N
XLogP4.44
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 46810520
4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-methylbutyl)benzamide
CID 4262139
4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46655382
[2-(4-tert-butylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2416304
[(2S)-1-amino-1-oxopropan-2-yl] 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2485309
[(2R)-3-oxobutan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 30047508
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609494
2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 42970176
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609446
(4-chlorophenyl) 4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2667252
[(1S)-1-cyanoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2609331
[(1R)-1-cyanoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513793

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of [(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (CID 2617618) is [(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for [(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)O[C@H](C)C#N)ccc1Cl.
What is the InChIKey of [(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is VTDDCFBVYIBZCB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4S/c1-3-10-23(16-7-5-15(20)6-8-16)28(25,26)18-11-14(4-9-17(18)21)19(24)27-13(2)12-22/h3-9,11,13H,1,10H2,2H3/t13-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
[(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 439.32 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 2617618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).