2-[[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide

C31H33N3O6S — CID 68510761

IUPAC2-[[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
SMILESCCN(CC)C(=O)C(Cc1ccc(NC(=O)c2cc(C)c(C)o2)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H33N3O6S/c1-5-34(6-2)31(37)27(29(35)33-41(38,39)26-16-13-23-9-7-8-10-24(23)19-26)18-22-11-14-25(15-12-22)32-30(36)28-17-20(3)21(4)40-28/h7-17,19,27H,5-6,18H2,1-4H3,(H,32,36)(H,33,35)
InChIKeyKLSAJOWDTUQNSN-UHFFFAOYSA-N
MW575.69 g/mol
LogP4.83
Rot. Bonds10

About 2-[[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide

2-[[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide (PubChem CID 68510761) has the molecular formula C31H33N3O6S and a molecular weight of 575.69 g/mol. Its IUPAC name is 2-[[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide.

Molecular Properties

Compound Name2-[[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
PubChem CID68510761
Molecular FormulaC31H33N3O6S
Molecular Weight575.69 g/mol
Exact Mass575.21
IUPAC Name2-[[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
SMILESCCN(CC)C(=O)C(Cc1ccc(NC(=O)c2cc(C)c(C)o2)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H33N3O6S/c1-5-34(6-2)31(37)27(29(35)33-41(38,39)26-16-13-23-9-7-8-10-24(23)19-26)18-22-11-14-25(15-12-22)32-30(36)28-17-20(3)21(4)40-28/h7-17,19,27H,5-6,18H2,1-4H3,(H,32,36)(H,33,35)
InChIKeyKLSAJOWDTUQNSN-UHFFFAOYSA-N
XLogP4.83
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.69
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide?
The IUPAC name of 2-[[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide (CID 68510761) is 2-[[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide.
What is the SMILES notation for 2-[[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide?
The canonical SMILES for 2-[[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide is CCN(CC)C(=O)C(Cc1ccc(NC(=O)c2cc(C)c(C)o2)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-[[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide?
The InChIKey is KLSAJOWDTUQNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O6S/c1-5-34(6-2)31(37)27(29(35)33-41(38,39)26-16-13-23-9-7-8-10-24(23)19-26)18-22-11-14-25(15-12-22)32-30(36)28-17-20(3)21(4)40-28/h7-17,19,27H,5-6,18H2,1-4H3,(H,32,36)(H,33,35).
What are the key properties of 2-[[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide?
2-[[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide has a molecular weight of 575.69 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide is sourced from PubChem (CID 68510761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).