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

C22H25Cl2N3O3S — CID 69423489

IUPACN-[2-(4-cyanophenyl)ethyl]-4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-ethylbutanamide
SMILESCCN(CCc1ccc(C#N)cc1)C(=O)CCCNCS(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H25Cl2N3O3S/c1-2-27(14-12-17-8-10-18(15-25)11-9-17)21(28)7-4-13-26-16-31(29,30)20-6-3-5-19(23)22(20)24/h3,5-6,8-11,26H,2,4,7,12-14,16H2,1H3
InChIKeyBQQRIFDDSUKGOA-UHFFFAOYSA-N
MW482.43 g/mol
LogP4.06
Rot. Bonds11

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

N-[2-(4-cyanophenyl)ethyl]-4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-ethylbutanamide (PubChem CID 69423489) has the molecular formula C22H25Cl2N3O3S and a molecular weight of 482.43 g/mol. Its IUPAC name is N-[2-(4-cyanophenyl)ethyl]-4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-ethylbutanamide.

Molecular Properties

Compound NameN-[2-(4-cyanophenyl)ethyl]-4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-ethylbutanamide
PubChem CID69423489
Molecular FormulaC22H25Cl2N3O3S
Molecular Weight482.43 g/mol
Exact Mass481.10
IUPAC NameN-[2-(4-cyanophenyl)ethyl]-4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-ethylbutanamide
SMILESCCN(CCc1ccc(C#N)cc1)C(=O)CCCNCS(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H25Cl2N3O3S/c1-2-27(14-12-17-8-10-18(15-25)11-9-17)21(28)7-4-13-26-16-31(29,30)20-6-3-5-19(23)22(20)24/h3,5-6,8-11,26H,2,4,7,12-14,16H2,1H3
InChIKeyBQQRIFDDSUKGOA-UHFFFAOYSA-N
XLogP4.06
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide
CID 69421728
N-[2-(4-cyanophenyl)ethyl]-3-[(2,5-dichlorophenyl)sulfonylmethylamino]-N-methylpropanamide
CID 69421856
N-[2-(4-cyanophenyl)ethyl]-2-[1-(2,3-dichlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylacetamide
CID 69424060
3-(4-cyanoanilino)-N,N-diethylpropanamide
CID 54936059
4-chloro-N-ethyl-N-(2-phenylethyl)butanamide
CID 55205589
3-[(2-chlorophenyl)sulfonylamino]-N-[(4-cyanophenyl)methyl]-N-methylpropanamide
CID 39860943
tert-butyl 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
CID 91502693
2-(4-cyanophenyl)-N-ethyl-N-propylacetamide
CID 62404728
5-[ethyl(2-phenylethyl)amino]-5-oxopentanoic acid
CID 54875421
N-benzyl-3-(4-cyanoanilino)-N-ethylpropanamide
CID 109023018
2,3-dichloro-N-ethyl-N-(2-phenylethyl)benzamide
CID 52573948
3-[(3-cyanophenyl)methylamino]-N,N-diethylpropanamide
CID 54934968

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyanophenyl)ethyl]-4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-ethylbutanamide?
The IUPAC name of N-[2-(4-cyanophenyl)ethyl]-4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-ethylbutanamide (CID 69423489) is N-[2-(4-cyanophenyl)ethyl]-4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-ethylbutanamide.
What is the SMILES notation for N-[2-(4-cyanophenyl)ethyl]-4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-ethylbutanamide?
The canonical SMILES for N-[2-(4-cyanophenyl)ethyl]-4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-ethylbutanamide is CCN(CCc1ccc(C#N)cc1)C(=O)CCCNCS(=O)(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[2-(4-cyanophenyl)ethyl]-4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-ethylbutanamide?
The InChIKey is BQQRIFDDSUKGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O3S/c1-2-27(14-12-17-8-10-18(15-25)11-9-17)21(28)7-4-13-26-16-31(29,30)20-6-3-5-19(23)22(20)24/h3,5-6,8-11,26H,2,4,7,12-14,16H2,1H3.
What are the key properties of N-[2-(4-cyanophenyl)ethyl]-4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-ethylbutanamide?
N-[2-(4-cyanophenyl)ethyl]-4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-ethylbutanamide has a molecular weight of 482.43 g/mol, XLogP of 4.06, 11 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]-4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-ethylbutanamide is sourced from PubChem (CID 69423489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).