2-[(4-aminophenyl)methyl]-N-ethyl-N-phenyl-N'-propylsulfonylpropanediamide

C21H27N3O4S — CID 68507620

IUPAC2-[(4-aminophenyl)methyl]-N-ethyl-N-phenyl-N'-propylsulfonylpropanediamide
SMILESCCCS(=O)(=O)NC(=O)C(Cc1ccc(N)cc1)C(=O)N(CC)c1ccccc1
InChIInChI=1S/C21H27N3O4S/c1-3-14-29(27,28)23-20(25)19(15-16-10-12-17(22)13-11-16)21(26)24(4-2)18-8-6-5-7-9-18/h5-13,19H,3-4,14-15,22H2,1-2H3,(H,23,25)
InChIKeyHNFWESZFFYUJHE-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.34
Rot. Bonds9

About 2-[(4-aminophenyl)methyl]-N-ethyl-N-phenyl-N'-propylsulfonylpropanediamide

2-[(4-aminophenyl)methyl]-N-ethyl-N-phenyl-N'-propylsulfonylpropanediamide (PubChem CID 68507620) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl]-N-ethyl-N-phenyl-N'-propylsulfonylpropanediamide.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl]-N-ethyl-N-phenyl-N'-propylsulfonylpropanediamide
PubChem CID68507620
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2-[(4-aminophenyl)methyl]-N-ethyl-N-phenyl-N'-propylsulfonylpropanediamide
SMILESCCCS(=O)(=O)NC(=O)C(Cc1ccc(N)cc1)C(=O)N(CC)c1ccccc1
InChIInChI=1S/C21H27N3O4S/c1-3-14-29(27,28)23-20(25)19(15-16-10-12-17(22)13-11-16)21(26)24(4-2)18-8-6-5-7-9-18/h5-13,19H,3-4,14-15,22H2,1-2H3,(H,23,25)
InChIKeyHNFWESZFFYUJHE-UHFFFAOYSA-N
XLogP2.34
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid
CID 68505367
methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate
CID 68508587
2-[(4-amino-3-methoxyphenyl)methyl]-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide
CID 68508297
N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)-2-[(3-phenylphenyl)methyl]propanediamide
CID 68512049
N-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide
CID 68509098
N-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68507266
ethyl 3-(N-ethylanilino)-2-[(4-methyl-3-nitrophenyl)methyl]-3-oxopropanoate
CID 68510122
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68511463
2-amino-N-ethylsulfonyl-3-phenylpropanamide
CID 103307138
2-chloro-N-ethyl-N,2-diphenylacetamide
CID 43245479
ethyl 4-[4-[ethyl(phenyl)carbamoyl]-5-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]benzoate
CID 68507721
N-ethyl-2-phenoxy-N-phenylbutanamide
CID 4132728

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl]-N-ethyl-N-phenyl-N'-propylsulfonylpropanediamide?
The IUPAC name of 2-[(4-aminophenyl)methyl]-N-ethyl-N-phenyl-N'-propylsulfonylpropanediamide (CID 68507620) is 2-[(4-aminophenyl)methyl]-N-ethyl-N-phenyl-N'-propylsulfonylpropanediamide.
What is the SMILES notation for 2-[(4-aminophenyl)methyl]-N-ethyl-N-phenyl-N'-propylsulfonylpropanediamide?
The canonical SMILES for 2-[(4-aminophenyl)methyl]-N-ethyl-N-phenyl-N'-propylsulfonylpropanediamide is CCCS(=O)(=O)NC(=O)C(Cc1ccc(N)cc1)C(=O)N(CC)c1ccccc1.
What is the InChIKey of 2-[(4-aminophenyl)methyl]-N-ethyl-N-phenyl-N'-propylsulfonylpropanediamide?
The InChIKey is HNFWESZFFYUJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-3-14-29(27,28)23-20(25)19(15-16-10-12-17(22)13-11-16)21(26)24(4-2)18-8-6-5-7-9-18/h5-13,19H,3-4,14-15,22H2,1-2H3,(H,23,25).
What are the key properties of 2-[(4-aminophenyl)methyl]-N-ethyl-N-phenyl-N'-propylsulfonylpropanediamide?
2-[(4-aminophenyl)methyl]-N-ethyl-N-phenyl-N'-propylsulfonylpropanediamide has a molecular weight of 417.53 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl]-N-ethyl-N-phenyl-N'-propylsulfonylpropanediamide is sourced from PubChem (CID 68507620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).