N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-pentan-3-yl-N'-(2-phenylethenylsulfonyl)propanediamide

C29H30F2N2O4S — CID 68506234

IUPACN-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-pentan-3-yl-N'-(2-phenylethenylsulfonyl)propanediamide
SMILESCCC(CC)N(C(=O)C(Cc1ccc(F)cc1)C(=O)NS(=O)(=O)C=Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C29H30F2N2O4S/c1-3-25(4-2)33(26-16-14-24(31)15-17-26)29(35)27(20-22-10-12-23(30)13-11-22)28(34)32-38(36,37)19-18-21-8-6-5-7-9-21/h5-19,25,27H,3-4,20H2,1-2H3,(H,32,34)
InChIKeyIZYQQZQCEDYOMI-UHFFFAOYSA-N
MW540.63 g/mol
LogP5.46
Rot. Bonds11

About N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-pentan-3-yl-N'-(2-phenylethenylsulfonyl)propanediamide

N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-pentan-3-yl-N'-(2-phenylethenylsulfonyl)propanediamide (PubChem CID 68506234) has the molecular formula C29H30F2N2O4S and a molecular weight of 540.63 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-pentan-3-yl-N'-(2-phenylethenylsulfonyl)propanediamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-pentan-3-yl-N'-(2-phenylethenylsulfonyl)propanediamide
PubChem CID68506234
Molecular FormulaC29H30F2N2O4S
Molecular Weight540.63 g/mol
Exact Mass540.19
IUPAC NameN-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-pentan-3-yl-N'-(2-phenylethenylsulfonyl)propanediamide
SMILESCCC(CC)N(C(=O)C(Cc1ccc(F)cc1)C(=O)NS(=O)(=O)C=Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C29H30F2N2O4S/c1-3-25(4-2)33(26-16-14-24(31)15-17-26)29(35)27(20-22-10-12-23(30)13-11-22)28(34)32-38(36,37)19-18-21-8-6-5-7-9-21/h5-19,25,27H,3-4,20H2,1-2H3,(H,32,34)
InChIKeyIZYQQZQCEDYOMI-UHFFFAOYSA-N
XLogP5.46
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68511463
2-[(3-cyanophenyl)methyl]-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
CID 68506196
2-(2-cyanoethyl)-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
CID 68510500
4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid
CID 68505367
N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)-2-[(3-phenylphenyl)methyl]propanediamide
CID 68512049
N-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68507266
2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68507368
N-ethyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-prop-2-enyl-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 68510437
N-benzyl-2-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
CID 68506045
N-(2-phenylethenylsulfonyl)-2-phenylmethoxypropanamide
CID 103598013
N-[(4-fluorophenyl)methyl]-2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide
CID 9427643
ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 68506287

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-pentan-3-yl-N'-(2-phenylethenylsulfonyl)propanediamide?
The IUPAC name of N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-pentan-3-yl-N'-(2-phenylethenylsulfonyl)propanediamide (CID 68506234) is N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-pentan-3-yl-N'-(2-phenylethenylsulfonyl)propanediamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-pentan-3-yl-N'-(2-phenylethenylsulfonyl)propanediamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-pentan-3-yl-N'-(2-phenylethenylsulfonyl)propanediamide is CCC(CC)N(C(=O)C(Cc1ccc(F)cc1)C(=O)NS(=O)(=O)C=Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-pentan-3-yl-N'-(2-phenylethenylsulfonyl)propanediamide?
The InChIKey is IZYQQZQCEDYOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O4S/c1-3-25(4-2)33(26-16-14-24(31)15-17-26)29(35)27(20-22-10-12-23(30)13-11-22)28(34)32-38(36,37)19-18-21-8-6-5-7-9-21/h5-19,25,27H,3-4,20H2,1-2H3,(H,32,34).
What are the key properties of N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-pentan-3-yl-N'-(2-phenylethenylsulfonyl)propanediamide?
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-pentan-3-yl-N'-(2-phenylethenylsulfonyl)propanediamide has a molecular weight of 540.63 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-pentan-3-yl-N'-(2-phenylethenylsulfonyl)propanediamide is sourced from PubChem (CID 68506234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).