N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3-phenylpropanamide

C20H27N3O3S — CID 113071298

IUPACN-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3-phenylpropanamide
SMILESCN(C)c1ccc(N(CCNC(=O)CCc2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H27N3O3S/c1-22(2)18-10-12-19(13-11-18)23(27(3,25)26)16-15-21-20(24)14-9-17-7-5-4-6-8-17/h4-8,10-13H,9,14-16H2,1-3H3,(H,21,24)
InChIKeyHBXHBYZWILTCOD-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.27
Rot. Bonds9

About N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3-phenylpropanamide

N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3-phenylpropanamide (PubChem CID 113071298) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3-phenylpropanamide
PubChem CID113071298
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC NameN-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3-phenylpropanamide
SMILESCN(C)c1ccc(N(CCNC(=O)CCc2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H27N3O3S/c1-22(2)18-10-12-19(13-11-18)23(27(3,25)26)16-15-21-20(24)14-9-17-7-5-4-6-8-17/h4-8,10-13H,9,14-16H2,1-3H3,(H,21,24)
InChIKeyHBXHBYZWILTCOD-UHFFFAOYSA-N
XLogP2.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-2-phenoxyacetamide
CID 113071299
N-[2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide
CID 16889411
N-[2-(4-acetyl-N-methylsulfonylanilino)ethyl]-2-phenylacetamide
CID 113071035
3-[3-[4-(dimethylamino)phenyl]propanoylamino]propanoic acid
CID 43354679
N-[2-(3,4-dimethyl-N-methylsulfonylanilino)ethyl]-2-phenylacetamide
CID 113068921
N-[2-(N-methylsulfonyl-4-propan-2-yloxyanilino)ethyl]-2-phenylacetamide
CID 113070755
3-[4-(dimethylamino)phenyl]-N-[3-(dimethylamino)propyl]propanamide
CID 110464585
N-[2-[(2-methylphenyl)methyl-methylsulfonylamino]ethyl]-3-phenylpropanamide
CID 113066647
N-[4-(dimethylamino)phenyl]-3-phenylpropanamide
CID 874810
2-(4-ethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)acetamide
CID 113154154
N-benzyl-3-(4-ethyl-N-methylsulfonylanilino)propanamide
CID 113142800
N-[2-[methylsulfonyl(pyridin-4-ylmethyl)amino]ethyl]-3-phenylpropanamide
CID 113067436

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3-phenylpropanamide?
The IUPAC name of N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3-phenylpropanamide (CID 113071298) is N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3-phenylpropanamide?
The canonical SMILES for N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3-phenylpropanamide is CN(C)c1ccc(N(CCNC(=O)CCc2ccccc2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3-phenylpropanamide?
The InChIKey is HBXHBYZWILTCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-22(2)18-10-12-19(13-11-18)23(27(3,25)26)16-15-21-20(24)14-9-17-7-5-4-6-8-17/h4-8,10-13H,9,14-16H2,1-3H3,(H,21,24).
What are the key properties of N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3-phenylpropanamide?
N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3-phenylpropanamide has a molecular weight of 389.52 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 113071298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).