N-(2-cyanoethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide

C22H27N3O4S — CID 56534390

IUPACN-(2-cyanoethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(N(CCC#N)C(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C22H27N3O4S/c1-4-29-20-9-7-19(8-10-20)25(15-5-13-23)22(26)12-14-24-30(27,28)21-11-6-17(2)18(3)16-21/h6-11,16,24H,4-5,12,14-15H2,1-3H3
InChIKeyPINOHFBZCDPCKX-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.32
Rot. Bonds10

About N-(2-cyanoethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide

N-(2-cyanoethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide (PubChem CID 56534390) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide
PubChem CID56534390
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-(2-cyanoethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(N(CCC#N)C(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C22H27N3O4S/c1-4-29-20-9-7-19(8-10-20)25(15-5-13-23)22(26)12-14-24-30(27,28)21-11-6-17(2)18(3)16-21/h6-11,16,24H,4-5,12,14-15H2,1-3H3
InChIKeyPINOHFBZCDPCKX-UHFFFAOYSA-N
XLogP3.32
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-5-(ethylsulfamoyl)-2-methylbenzamide
CID 56534399
N-(2-cyanoethyl)-5-(diethylsulfamoyl)-N-(4-ethoxyphenyl)-2-methylbenzamide
CID 55378041
N-(3,4-dimethylphenyl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]acetamide
CID 113057963
N-(2-cyanoethyl)-3-(2,4-dimethylphenyl)-N-(4-ethoxyphenyl)propanamide
CID 56534475
(E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 56534564
N-[3-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 24635797
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(4-propan-2-ylphenoxy)propanamide
CID 56572588
N-(2-cyanoethyl)-4-[(4-ethoxyphenyl)sulfonylamino]-N-(4-fluorophenyl)benzamide
CID 2344487
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326498
3-[(4-ethoxyphenyl)sulfonylamino]-N-methyl-N-propan-2-ylpropanamide
CID 78843826
N-(3,5-dimethylphenyl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]acetamide
CID 113058068
N-(2-cyanoethyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 78761794

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide?
The IUPAC name of N-(2-cyanoethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide (CID 56534390) is N-(2-cyanoethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide is CCOc1ccc(N(CCC#N)C(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide?
The InChIKey is PINOHFBZCDPCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-4-29-20-9-7-19(8-10-20)25(15-5-13-23)22(26)12-14-24-30(27,28)21-11-6-17(2)18(3)16-21/h6-11,16,24H,4-5,12,14-15H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide?
N-(2-cyanoethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide has a molecular weight of 429.54 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 56534390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).