(1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate

C21H21N3O4S — CID 42936749

IUPAC(1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)OCc2cn3ccccc3c2C#N)cc1
InChIInChI=1S/C21H21N3O4S/c1-3-15(2)23-29(26,27)18-9-7-16(8-10-18)21(25)28-14-17-13-24-11-5-4-6-20(24)19(17)12-22/h4-11,13,15,23H,3,14H2,1-2H3
InChIKeyWTPFUCPMTPANNB-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.24
Rot. Bonds7

About (1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate

(1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate (PubChem CID 42936749) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
PubChem CID42936749
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name(1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)OCc2cn3ccccc3c2C#N)cc1
InChIInChI=1S/C21H21N3O4S/c1-3-15(2)23-29(26,27)18-9-7-16(8-10-18)21(25)28-14-17-13-24-11-5-4-6-20(24)19(17)12-22/h4-11,13,15,23H,3,14H2,1-2H3
InChIKeyWTPFUCPMTPANNB-UHFFFAOYSA-N
XLogP3.24
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1-cyanoindolizin-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 42936714
(1-cyanoindolizin-2-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55492197
(1-cyanoindolizin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 16617004
(1-cyanoindolizin-2-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 16616466
(1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate
CID 16617072
(1-cyanoindolizin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 42936709
(1-cyanoindolizin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55930254
(1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 55482263
(1-cyanoindolizin-2-yl)methyl pyridine-2-carboxylate
CID 18148882
(1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate
CID 16617055
(1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730421
methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168

Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate (CID 42936749) is (1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate is CCC(C)NS(=O)(=O)c1ccc(C(=O)OCc2cn3ccccc3c2C#N)cc1.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate?
The InChIKey is WTPFUCPMTPANNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-15(2)23-29(26,27)18-9-7-16(8-10-18)21(25)28-14-17-13-24-11-5-4-6-20(24)19(17)12-22/h4-11,13,15,23H,3,14H2,1-2H3.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate?
(1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate has a molecular weight of 411.48 g/mol, XLogP of 3.24, 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 4-(butan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 42936749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).