N-benzyl-2-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide

C25H32N2O4S — CID 68506045

IUPACN-benzyl-2-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
SMILESCC(C)CC(C(=O)NS(=O)(=O)C=Cc1ccccc1)C(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C25H32N2O4S/c1-19(2)17-23(25(29)27(20(3)4)18-22-13-9-6-10-14-22)24(28)26-32(30,31)16-15-21-11-7-5-8-12-21/h5-16,19-20,23H,17-18H2,1-4H3,(H,26,28)
InChIKeyXDWWXQZMXCQPCA-UHFFFAOYSA-N
MW456.61 g/mol
LogP4.20
Rot. Bonds10

About N-benzyl-2-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide

N-benzyl-2-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide (PubChem CID 68506045) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is N-benzyl-2-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide.

Molecular Properties

Compound NameN-benzyl-2-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
PubChem CID68506045
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC NameN-benzyl-2-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
SMILESCC(C)CC(C(=O)NS(=O)(=O)C=Cc1ccccc1)C(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C25H32N2O4S/c1-19(2)17-23(25(29)27(20(3)4)18-22-13-9-6-10-14-22)24(28)26-32(30,31)16-15-21-11-7-5-8-12-21/h5-16,19-20,23H,17-18H2,1-4H3,(H,26,28)
InChIKeyXDWWXQZMXCQPCA-UHFFFAOYSA-N
XLogP4.20
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.20
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

2-(2-methylpropyl)-N-[(E)-2-phenylethenyl]sulfonyl-N'-propan-2-yl-N'-pyridin-3-ylpropanediamide
CID 68507088
N-(2-phenylethenylsulfonyl)-2-phenylmethoxypropanamide
CID 103598013
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68511463
N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)-2-[(3-phenylphenyl)methyl]propanediamide
CID 68512049
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
2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68507368
2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide
CID 68513135
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-pentan-3-yl-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68506234
N-benzyl-2-methoxy-N-propan-2-ylpropanamide
CID 115588172
ethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]pent-4-ynoate
CID 87479038
2-[(3-cyanophenyl)methyl]-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
CID 68506196

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide?
The IUPAC name of N-benzyl-2-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide (CID 68506045) is N-benzyl-2-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide.
What is the SMILES notation for N-benzyl-2-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide?
The canonical SMILES for N-benzyl-2-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide is CC(C)CC(C(=O)NS(=O)(=O)C=Cc1ccccc1)C(=O)N(Cc1ccccc1)C(C)C.
What is the InChIKey of N-benzyl-2-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide?
The InChIKey is XDWWXQZMXCQPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-19(2)17-23(25(29)27(20(3)4)18-22-13-9-6-10-14-22)24(28)26-32(30,31)16-15-21-11-7-5-8-12-21/h5-16,19-20,23H,17-18H2,1-4H3,(H,26,28).
What are the key properties of N-benzyl-2-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide?
N-benzyl-2-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide has a molecular weight of 456.61 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide is sourced from PubChem (CID 68506045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).