N-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide

C21H25N3O3S — CID 78796839

IUPACN-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide
SMILESCc1ccc(N(CCC(=O)N(C)CCC#N)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H25N3O3S/c1-17-5-9-19(10-6-17)24(16-13-21(25)23(3)15-4-14-22)28(26,27)20-11-7-18(2)8-12-20/h5-12H,4,13,15-16H2,1-3H3
InChIKeyFKGFVPURFXWCGF-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.26
Rot. Bonds8

About N-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide

N-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide (PubChem CID 78796839) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide
PubChem CID78796839
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide
SMILESCc1ccc(N(CCC(=O)N(C)CCC#N)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H25N3O3S/c1-17-5-9-19(10-6-17)24(16-13-21(25)23(3)15-4-14-22)28(26,27)20-11-7-18(2)8-12-20/h5-12H,4,13,15-16H2,1-3H3
InChIKeyFKGFVPURFXWCGF-UHFFFAOYSA-N
XLogP3.26
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 60707481
N-(2-cyanoethyl)-N-(4-methylphenyl)-4-(2-methylpropyl)benzenesulfonamide
CID 55627378
N-(2-cyanoethyl)-N-(4-methylphenyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 55384022
3-[[methyl-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoyl]amino]methyl]benzamide
CID 167990820
N-benzyl-2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N-(2-cyanoethyl)acetamide
CID 58978395
4-[4-[2-cyanoethyl-(4-methylphenyl)sulfamoyl]-2-fluorophenoxy]butanoic acid
CID 56532200
N-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide
CID 43806975
N-(2-cyanoethyl)-N-methyl-2-(4-methylphenyl)sulfinylacetamide
CID 64691480
N-(2-cyanoethyl)-N-methyl-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide
CID 43214055
4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50890687
methyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate
CID 10485120
4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid
CID 139752402

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide (CID 78796839) is N-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide is Cc1ccc(N(CCC(=O)N(C)CCC#N)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide?
The InChIKey is FKGFVPURFXWCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-17-5-9-19(10-6-17)24(16-13-21(25)23(3)15-4-14-22)28(26,27)20-11-7-18(2)8-12-20/h5-12H,4,13,15-16H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide?
N-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide has a molecular weight of 399.52 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide is sourced from PubChem (CID 78796839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).