(1-cyanoindolizin-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate

C19H16ClN3O4S — CID 42936714

IUPAC(1-cyanoindolizin-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cn2ccccc2c1C#N
InChIInChI=1S/C19H16ClN3O4S/c1-13(22-28(25,26)16-7-5-15(20)6-8-16)19(24)27-12-14-11-23-9-3-2-4-18(23)17(14)10-21/h2-9,11,13,22H,12H2,1H3
InChIKeyYMNZVQVUJKLMNJ-UHFFFAOYSA-N
MW417.87 g/mol
LogP2.87
Rot. Bonds6

About (1-cyanoindolizin-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate

(1-cyanoindolizin-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 42936714) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID42936714
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name(1-cyanoindolizin-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cn2ccccc2c1C#N
InChIInChI=1S/C19H16ClN3O4S/c1-13(22-28(25,26)16-7-5-15(20)6-8-16)19(24)27-12-14-11-23-9-3-2-4-18(23)17(14)10-21/h2-9,11,13,22H,12H2,1H3
InChIKeyYMNZVQVUJKLMNJ-UHFFFAOYSA-N
XLogP2.87
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1-cyanoindolizin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55930254
(1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 42936749
(1-cyanoindolizin-2-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 16616466
(1-cyanoindolizin-2-yl)methyl 2-(2,4-dichlorophenyl)acetate
CID 16619565
(1-cyanoindolizin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 16617004
(1-cyanoindolizin-2-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 16617093
(5-cyano-2-fluorophenyl)methyl (2S)-2-(benzenesulfonamido)propanoate
CID 55936418
pyridin-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55941598
(2-cyanophenyl)methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 8941440
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55321964
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841754
(1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 55512414

Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate (CID 42936714) is (1-cyanoindolizin-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate is CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cn2ccccc2c1C#N.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is YMNZVQVUJKLMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-13(22-28(25,26)16-7-5-15(20)6-8-16)19(24)27-12-14-11-23-9-3-2-4-18(23)17(14)10-21/h2-9,11,13,22H,12H2,1H3.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate?
(1-cyanoindolizin-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 417.87 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 42936714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).