N-[[4-(dimethylamino)phenyl]methyl]-3-[(2,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide

C21H29N3O3S — CID 55437978

IUPACN-[[4-(dimethylamino)phenyl]methyl]-3-[(2,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N(C)Cc2ccc(N(C)C)cc2)c(C)c1
InChIInChI=1S/C21H29N3O3S/c1-16-6-11-20(17(2)14-16)28(26,27)22-13-12-21(25)24(5)15-18-7-9-19(10-8-18)23(3)4/h6-11,14,22H,12-13,15H2,1-5H3
InChIKeyLNNKPZPRWLWIQQ-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.70
Rot. Bonds8

About N-[[4-(dimethylamino)phenyl]methyl]-3-[(2,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide

N-[[4-(dimethylamino)phenyl]methyl]-3-[(2,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide (PubChem CID 55437978) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-3-[(2,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-3-[(2,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide
PubChem CID55437978
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-3-[(2,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N(C)Cc2ccc(N(C)C)cc2)c(C)c1
InChIInChI=1S/C21H29N3O3S/c1-16-6-11-20(17(2)14-16)28(26,27)22-13-12-21(25)24(5)15-18-7-9-19(10-8-18)23(3)4/h6-11,14,22H,12-13,15H2,1-5H3
InChIKeyLNNKPZPRWLWIQQ-UHFFFAOYSA-N
XLogP2.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[(2,4-dimethylphenyl)sulfonylamino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86976069
3-[(2,4-dimethylphenyl)sulfonylamino]-N-methoxy-N-methylpropanamide
CID 47159796
N-[4-(dimethylamino)phenyl]-2-[(2,4-dimethylphenyl)sulfonylamino]acetamide
CID 110407276
3-[(2,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 55549968
N-cyclohexyl-3-[(2,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide
CID 51274726
3-[(2,4-dimethylphenyl)sulfonylamino]-N-(2-hydroxyethyl)propanamide
CID 78783386
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-4-oxobutanamide
CID 78801197
N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]acetamide
CID 31391784
N-benzyl-3-[(2,5-dibromophenyl)sulfonylamino]-N-methylpropanamide
CID 55334609
3-[(2,5-dimethylphenyl)sulfonylamino]-N,N-diethylpropanamide
CID 30482009
N-[(3,4-difluorophenyl)methyl]-3-[(3,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide
CID 55557770
N-(2-anilino-2-oxoethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methylpropanamide
CID 46822994

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-[(2,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-[(2,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide (CID 55437978) is N-[[4-(dimethylamino)phenyl]methyl]-3-[(2,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-3-[(2,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-3-[(2,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide is Cc1ccc(S(=O)(=O)NCCC(=O)N(C)Cc2ccc(N(C)C)cc2)c(C)c1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-3-[(2,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide?
The InChIKey is LNNKPZPRWLWIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-16-6-11-20(17(2)14-16)28(26,27)22-13-12-21(25)24(5)15-18-7-9-19(10-8-18)23(3)4/h6-11,14,22H,12-13,15H2,1-5H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-3-[(2,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide?
N-[[4-(dimethylamino)phenyl]methyl]-3-[(2,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide has a molecular weight of 403.55 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-3-[(2,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide is sourced from PubChem (CID 55437978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).