4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]-N,N-dimethylbenzenesulfonamide

C21H21N3O3S — CID 3306308

IUPAC4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2ccccn2c1CCC#N
InChIInChI=1S/C21H21N3O3S/c1-15-18(8-6-13-22)24-14-5-4-7-19(24)20(15)21(25)16-9-11-17(12-10-16)28(26,27)23(2)3/h4-5,7,9-12,14H,6,8H2,1-3H3
InChIKeyVQJZNQAQBQQPRS-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.19
Rot. Bonds6

About 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]-N,N-dimethylbenzenesulfonamide

4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 3306308) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
PubChem CID3306308
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2ccccn2c1CCC#N
InChIInChI=1S/C21H21N3O3S/c1-15-18(8-6-13-22)24-14-5-4-7-19(24)20(15)21(25)16-9-11-17(12-10-16)28(26,27)23(2)3/h4-5,7,9-12,14H,6,8H2,1-3H3
InChIKeyVQJZNQAQBQQPRS-UHFFFAOYSA-N
XLogP3.19
TPSA82.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]phenyl]phenyl] acetate
CID 3341173
3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile
CID 7996342
3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile
CID 4617076
4-(dimethylsulfamoyl)-N-(2-pyrrol-1-ylethyl)benzamide
CID 110716261
4-(dimethylsulfamoyl)-N-ethyl-N-(2-phenylethyl)benzamide
CID 55588043
4-(dimethylsulfamoyl)-N-(2-imidazo[1,5-a]pyridin-3-ylethyl)benzamide
CID 112500596
methyl 3-(2-cyanoethyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 116984118
4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3589804
4-(benzamidocarbamoyl)-N,N-dimethylbenzenesulfonamide
CID 3304166
4-(dimethylsulfamoyl)-N-(3-indol-1-ylpropyl)benzamide
CID 2489290
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 24523807
(2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate
CID 4310062

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]-N,N-dimethylbenzenesulfonamide (CID 3306308) is 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]-N,N-dimethylbenzenesulfonamide is Cc1c(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2ccccn2c1CCC#N.
What is the InChIKey of 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is VQJZNQAQBQQPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-15-18(8-6-13-22)24-14-5-4-7-19(24)20(15)21(25)16-9-11-17(12-10-16)28(26,27)23(2)3/h4-5,7,9-12,14H,6,8H2,1-3H3.
What are the key properties of 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 395.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 3306308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).