N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(2-methoxyethyl)-2-phenylbutanamide

C25H37N3O4S — CID 42816898

IUPACN-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(2-methoxyethyl)-2-phenylbutanamide
SMILESCCCS(=O)(=O)Nc1ccc(N(C)C)c(CN(CCOC)C(=O)C(CC)c2ccccc2)c1
InChIInChI=1S/C25H37N3O4S/c1-6-17-33(30,31)26-22-13-14-24(27(3)4)21(18-22)19-28(15-16-32-5)25(29)23(7-2)20-11-9-8-10-12-20/h8-14,18,23,26H,6-7,15-17,19H2,1-5H3
InChIKeyVHJOIMUDEGPECU-UHFFFAOYSA-N
MW475.66 g/mol
LogP4.07
Rot. Bonds13

About N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(2-methoxyethyl)-2-phenylbutanamide

N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(2-methoxyethyl)-2-phenylbutanamide (PubChem CID 42816898) has the molecular formula C25H37N3O4S and a molecular weight of 475.66 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(2-methoxyethyl)-2-phenylbutanamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(2-methoxyethyl)-2-phenylbutanamide
PubChem CID42816898
Molecular FormulaC25H37N3O4S
Molecular Weight475.66 g/mol
Exact Mass475.25
IUPAC NameN-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(2-methoxyethyl)-2-phenylbutanamide
SMILESCCCS(=O)(=O)Nc1ccc(N(C)C)c(CN(CCOC)C(=O)C(CC)c2ccccc2)c1
InChIInChI=1S/C25H37N3O4S/c1-6-17-33(30,31)26-22-13-14-24(27(3)4)21(18-22)19-28(15-16-32-5)25(29)23(7-2)20-11-9-8-10-12-20/h8-14,18,23,26H,6-7,15-17,19H2,1-5H3
InChIKeyVHJOIMUDEGPECU-UHFFFAOYSA-N
XLogP4.07
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate
CID 93110717
2-chloro-N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128364
(2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide
CID 93129438
(2R)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylbutanamide
CID 93128807
N-[[5-amino-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 42815460
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]propanamide
CID 83283205
N-[3-[[cyclopropylmethyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 93129464
(2R)-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide
CID 93129513
(2R)-N-[[2-(dimethylamino)-5-(2-methylpropanoylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylbutanamide
CID 93129409
(2R)-N-[[2-(dimethylamino)-5-(2-methylpropanoylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide
CID 93129407
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 42817578
N-[4-(dimethylamino)-3-[[2-ethylbutanoyl(propyl)amino]methyl]phenyl]-2-methoxybenzamide
CID 42882328

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(2-methoxyethyl)-2-phenylbutanamide?
The IUPAC name of N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(2-methoxyethyl)-2-phenylbutanamide (CID 42816898) is N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(2-methoxyethyl)-2-phenylbutanamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(2-methoxyethyl)-2-phenylbutanamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(2-methoxyethyl)-2-phenylbutanamide is CCCS(=O)(=O)Nc1ccc(N(C)C)c(CN(CCOC)C(=O)C(CC)c2ccccc2)c1.
What is the InChIKey of N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(2-methoxyethyl)-2-phenylbutanamide?
The InChIKey is VHJOIMUDEGPECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4S/c1-6-17-33(30,31)26-22-13-14-24(27(3)4)21(18-22)19-28(15-16-32-5)25(29)23(7-2)20-11-9-8-10-12-20/h8-14,18,23,26H,6-7,15-17,19H2,1-5H3.
What are the key properties of N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(2-methoxyethyl)-2-phenylbutanamide?
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(2-methoxyethyl)-2-phenylbutanamide has a molecular weight of 475.66 g/mol, XLogP of 4.07, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(2-methoxyethyl)-2-phenylbutanamide is sourced from PubChem (CID 42816898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).