(1-cyanoindolizin-2-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate

C20H19N3O4S — CID 16616466

IUPAC(1-cyanoindolizin-2-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCc2cn3ccccc3c2C#N)cc1
InChIInChI=1S/C20H19N3O4S/c1-15-5-7-17(8-6-15)28(25,26)22-10-9-20(24)27-14-16-13-23-11-3-2-4-19(23)18(16)12-21/h2-8,11,13,22H,9-10,14H2,1H3
InChIKeyYQNCABLZLQVKBS-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.53
Rot. Bonds7

About (1-cyanoindolizin-2-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate

(1-cyanoindolizin-2-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 16616466) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID16616466
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name(1-cyanoindolizin-2-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCc2cn3ccccc3c2C#N)cc1
InChIInChI=1S/C20H19N3O4S/c1-15-5-7-17(8-6-15)28(25,26)22-10-9-20(24)27-14-16-13-23-11-3-2-4-19(23)18(16)12-21/h2-8,11,13,22H,9-10,14H2,1H3
InChIKeyYQNCABLZLQVKBS-UHFFFAOYSA-N
XLogP2.53
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 42936749
(2-cyanophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7569153
2-[(4-methylsulfonylphenoxy)methyl]indolizine-1-carbonitrile
CID 47019608
(1-cyanoindolizin-2-yl)methyl 2-(2,4-dichlorophenyl)acetate
CID 16619565
(1-cyanoindolizin-2-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 16619608
(4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168546
(1-cyanoindolizin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55930254
ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate
CID 79196212
(4-phenylphenyl)methyl 3-(benzenesulfonamido)propanoate
CID 7913084
(3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602511
(4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3665647
(1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate
CID 16616910

Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate (CID 16616466) is (1-cyanoindolizin-2-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OCc2cn3ccccc3c2C#N)cc1.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is YQNCABLZLQVKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-15-5-7-17(8-6-15)28(25,26)22-10-9-20(24)27-14-16-13-23-11-3-2-4-19(23)18(16)12-21/h2-8,11,13,22H,9-10,14H2,1H3.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate?
(1-cyanoindolizin-2-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 397.46 g/mol, XLogP of 2.53, 7 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 3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 16616466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).