N-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide

C27H27N3O7S — CID 68507266

IUPACN-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
SMILESCCN(C(=O)C(Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)NS(=O)(=O)C=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H27N3O7S/c1-3-29(22-12-8-5-9-13-22)27(32)23(18-21-14-15-25(37-2)24(19-21)30(33)34)26(31)28-38(35,36)17-16-20-10-6-4-7-11-20/h4-17,19,23H,3,18H2,1-2H3,(H,28,31)
InChIKeyUQDQYUCSUJWIQM-UHFFFAOYSA-N
MW537.59 g/mol
LogP3.93
Rot. Bonds11

About N-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide

N-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide (PubChem CID 68507266) has the molecular formula C27H27N3O7S and a molecular weight of 537.59 g/mol. Its IUPAC name is N-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide.

Molecular Properties

Compound NameN-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
PubChem CID68507266
Molecular FormulaC27H27N3O7S
Molecular Weight537.59 g/mol
Exact Mass537.16
IUPAC NameN-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
SMILESCCN(C(=O)C(Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)NS(=O)(=O)C=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H27N3O7S/c1-3-29(22-12-8-5-9-13-22)27(32)23(18-21-14-15-25(37-2)24(19-21)30(33)34)26(31)28-38(35,36)17-16-20-10-6-4-7-11-20/h4-17,19,23H,3,18H2,1-2H3,(H,28,31)
InChIKeyUQDQYUCSUJWIQM-UHFFFAOYSA-N
XLogP3.93
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)-2-[(3-phenylphenyl)methyl]propanediamide
CID 68512049
4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid
CID 68505367
2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68507368
N-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide
CID 68509098
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
3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid
CID 103973341
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-pentan-3-yl-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68506234
methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate
CID 68508587
2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide
CID 68513135
1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene
CID 54578536
(E)-2-(4-methoxy-3-nitrophenyl)-N-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]sulfonylethenesulfonamide
CID 57480489

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide?
The IUPAC name of N-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide (CID 68507266) is N-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide.
What is the SMILES notation for N-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide?
The canonical SMILES for N-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide is CCN(C(=O)C(Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)NS(=O)(=O)C=Cc1ccccc1)c1ccccc1.
What is the InChIKey of N-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide?
The InChIKey is UQDQYUCSUJWIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O7S/c1-3-29(22-12-8-5-9-13-22)27(32)23(18-21-14-15-25(37-2)24(19-21)30(33)34)26(31)28-38(35,36)17-16-20-10-6-4-7-11-20/h4-17,19,23H,3,18H2,1-2H3,(H,28,31).
What are the key properties of N-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide?
N-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide has a molecular weight of 537.59 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide is sourced from PubChem (CID 68507266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).