N-[2-(4-cyanophenyl)ethyl]-3-[(2,5-dichlorophenyl)sulfonylmethylamino]-N-methylpropanamide

C20H21Cl2N3O3S — CID 69421856

IUPACN-[2-(4-cyanophenyl)ethyl]-3-[(2,5-dichlorophenyl)sulfonylmethylamino]-N-methylpropanamide
SMILESCN(CCc1ccc(C#N)cc1)C(=O)CCNCS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H21Cl2N3O3S/c1-25(11-9-15-2-4-16(13-23)5-3-15)20(26)8-10-24-14-29(27,28)19-12-17(21)6-7-18(19)22/h2-7,12,24H,8-11,14H2,1H3
InChIKeyHEZWFAMXHDCEQP-UHFFFAOYSA-N
MW454.38 g/mol
LogP3.28
Rot. Bonds9

About N-[2-(4-cyanophenyl)ethyl]-3-[(2,5-dichlorophenyl)sulfonylmethylamino]-N-methylpropanamide

N-[2-(4-cyanophenyl)ethyl]-3-[(2,5-dichlorophenyl)sulfonylmethylamino]-N-methylpropanamide (PubChem CID 69421856) has the molecular formula C20H21Cl2N3O3S and a molecular weight of 454.38 g/mol. Its IUPAC name is N-[2-(4-cyanophenyl)ethyl]-3-[(2,5-dichlorophenyl)sulfonylmethylamino]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-(4-cyanophenyl)ethyl]-3-[(2,5-dichlorophenyl)sulfonylmethylamino]-N-methylpropanamide
PubChem CID69421856
Molecular FormulaC20H21Cl2N3O3S
Molecular Weight454.38 g/mol
Exact Mass453.07
IUPAC NameN-[2-(4-cyanophenyl)ethyl]-3-[(2,5-dichlorophenyl)sulfonylmethylamino]-N-methylpropanamide
SMILESCN(CCc1ccc(C#N)cc1)C(=O)CCNCS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H21Cl2N3O3S/c1-25(11-9-15-2-4-16(13-23)5-3-15)20(26)8-10-24-14-29(27,28)19-12-17(21)6-7-18(19)22/h2-7,12,24H,8-11,14H2,1H3
InChIKeyHEZWFAMXHDCEQP-UHFFFAOYSA-N
XLogP3.28
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-(4-cyanophenyl)ethyl]-3-[(2,5-dichlorophenyl)sulfonylmethylamino]-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2,5-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid
CID 69421715
N-[2-(4-cyanophenyl)ethyl]-4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-ethylbutanamide
CID 69423489
N-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide
CID 64692201
3-[(3,5-dichloro-4-hydroxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide
CID 69423057
N-[(4-chlorophenyl)methyl]-3-(4-cyanophenyl)-N-methylpropanamide
CID 31988955
3-[(2-chlorophenyl)sulfonylamino]-N-[(4-cyanophenyl)methyl]-N-methylpropanamide
CID 39860943
N-[2-(3-chlorophenoxy)ethyl]-3-(4-cyanophenyl)-N-methylpropanamide
CID 31949619
N-[(4-cyanophenyl)methyl]-3-(2,4-dichlorophenyl)-N-methylpropanamide
CID 39862065
4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide
CID 69421728
N-[2-[(4-chloro-2,5-dimethylphenyl)sulfonylmethylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide
CID 69421867
3-[(4-chloro-3-nitrophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid
CID 69422184
3-(4-cyanophenyl)-N-ethyl-N-methylpropanamide
CID 90748205

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyanophenyl)ethyl]-3-[(2,5-dichlorophenyl)sulfonylmethylamino]-N-methylpropanamide?
The IUPAC name of N-[2-(4-cyanophenyl)ethyl]-3-[(2,5-dichlorophenyl)sulfonylmethylamino]-N-methylpropanamide (CID 69421856) is N-[2-(4-cyanophenyl)ethyl]-3-[(2,5-dichlorophenyl)sulfonylmethylamino]-N-methylpropanamide.
What is the SMILES notation for N-[2-(4-cyanophenyl)ethyl]-3-[(2,5-dichlorophenyl)sulfonylmethylamino]-N-methylpropanamide?
The canonical SMILES for N-[2-(4-cyanophenyl)ethyl]-3-[(2,5-dichlorophenyl)sulfonylmethylamino]-N-methylpropanamide is CN(CCc1ccc(C#N)cc1)C(=O)CCNCS(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[2-(4-cyanophenyl)ethyl]-3-[(2,5-dichlorophenyl)sulfonylmethylamino]-N-methylpropanamide?
The InChIKey is HEZWFAMXHDCEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3S/c1-25(11-9-15-2-4-16(13-23)5-3-15)20(26)8-10-24-14-29(27,28)19-12-17(21)6-7-18(19)22/h2-7,12,24H,8-11,14H2,1H3.
What are the key properties of N-[2-(4-cyanophenyl)ethyl]-3-[(2,5-dichlorophenyl)sulfonylmethylamino]-N-methylpropanamide?
N-[2-(4-cyanophenyl)ethyl]-3-[(2,5-dichlorophenyl)sulfonylmethylamino]-N-methylpropanamide has a molecular weight of 454.38 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyanophenyl)ethyl]-3-[(2,5-dichlorophenyl)sulfonylmethylamino]-N-methylpropanamide is sourced from PubChem (CID 69421856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).