N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methyl]propanediamide

C32H30F3N3O5S — CID 68512971

IUPACN,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methyl]propanediamide
SMILESCCN(CC)C(=O)C(Cc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C32H30F3N3O5S/c1-3-38(4-2)31(41)27(30(40)37-44(42,43)25-18-15-22-9-5-6-10-23(22)20-25)19-21-13-16-24(17-14-21)36-29(39)26-11-7-8-12-28(26)32(33,34)35/h5-18,20,27H,3-4,19H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyJTZQPIKERJTVBN-UHFFFAOYSA-N
MW625.67 g/mol
LogP5.64
Rot. Bonds10

About N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methyl]propanediamide

N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methyl]propanediamide (PubChem CID 68512971) has the molecular formula C32H30F3N3O5S and a molecular weight of 625.67 g/mol. Its IUPAC name is N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methyl]propanediamide.

Molecular Properties

Compound NameN,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methyl]propanediamide
PubChem CID68512971
Molecular FormulaC32H30F3N3O5S
Molecular Weight625.67 g/mol
Exact Mass625.19
IUPAC NameN,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methyl]propanediamide
SMILESCCN(CC)C(=O)C(Cc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C32H30F3N3O5S/c1-3-38(4-2)31(41)27(30(40)37-44(42,43)25-18-15-22-9-5-6-10-23(22)20-25)19-21-13-16-24(17-14-21)36-29(39)26-11-7-8-12-28(26)32(33,34)35/h5-18,20,27H,3-4,19H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyJTZQPIKERJTVBN-UHFFFAOYSA-N
XLogP5.64
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.67
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68507850
N,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68511558
(2S)-2-[[4-[(2-amino-5-methylbenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
CID 25155945
2-[[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68510761
2-[[4-[(3-chlorobenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68510706
N,N-diethyl-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68504043
N,N-diethyl-2-[[4-[(3-methylfuran-2-carbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68503547
N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(thiophene-2-carbonyl)-3H-thiophene-2-carbonyl]amino]phenyl]methyl]propanediamide
CID 141229288
N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[3-(pyridine-2-carbonylamino)phenyl]methyl]propanediamide
CID 68508801
2-[3-[4-[(2-amino-6-fluorobenzoyl)amino]phenyl]propyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68507261
N-[4-(diethylcarbamoyl)phenyl]-2-(trifluoromethyl)benzamide
CID 4785724
N-[4-[2-(4-methylpiperazine-1-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide
CID 68507325

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methyl]propanediamide?
The IUPAC name of N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methyl]propanediamide (CID 68512971) is N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methyl]propanediamide.
What is the SMILES notation for N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methyl]propanediamide?
The canonical SMILES for N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methyl]propanediamide is CCN(CC)C(=O)C(Cc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methyl]propanediamide?
The InChIKey is JTZQPIKERJTVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N3O5S/c1-3-38(4-2)31(41)27(30(40)37-44(42,43)25-18-15-22-9-5-6-10-23(22)20-25)19-21-13-16-24(17-14-21)36-29(39)26-11-7-8-12-28(26)32(33,34)35/h5-18,20,27H,3-4,19H2,1-2H3,(H,36,39)(H,37,40).
What are the key properties of N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methyl]propanediamide?
N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methyl]propanediamide has a molecular weight of 625.67 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methyl]propanediamide is sourced from PubChem (CID 68512971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).