N,N-diethyl-3-[[[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]amino]carbamoyl]benzenesulfonamide

C25H33N3O5S — CID 39039916

IUPACN,N-diethyl-3-[[[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]amino]carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)CCC(=O)c2ccc(CC(C)C)cc2)c1
InChIInChI=1S/C25H33N3O5S/c1-5-28(6-2)34(32,33)22-9-7-8-21(17-22)25(31)27-26-24(30)15-14-23(29)20-12-10-19(11-13-20)16-18(3)4/h7-13,17-18H,5-6,14-16H2,1-4H3,(H,26,30)(H,27,31)
InChIKeyAGRWGNMDIXAMJL-UHFFFAOYSA-N
MW487.62 g/mol
LogP3.34
Rot. Bonds11

About N,N-diethyl-3-[[[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]amino]carbamoyl]benzenesulfonamide

N,N-diethyl-3-[[[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]amino]carbamoyl]benzenesulfonamide (PubChem CID 39039916) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is N,N-diethyl-3-[[[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]amino]carbamoyl]benzenesulfonamide
PubChem CID39039916
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC NameN,N-diethyl-3-[[[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]amino]carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)CCC(=O)c2ccc(CC(C)C)cc2)c1
InChIInChI=1S/C25H33N3O5S/c1-5-28(6-2)34(32,33)22-9-7-8-21(17-22)25(31)27-26-24(30)15-14-23(29)20-12-10-19(11-13-20)16-18(3)4/h7-13,17-18H,5-6,14-16H2,1-4H3,(H,26,30)(H,27,31)
InChIKeyAGRWGNMDIXAMJL-UHFFFAOYSA-N
XLogP3.34
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide
CID 26654579
N,N-diethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide
CID 2712341
N,N-diethyl-3-[[(2-naphthalen-2-ylacetyl)amino]carbamoyl]benzenesulfonamide
CID 46651853
3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 26654573
N,N-dimethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide
CID 9473120
3-(diethylsulfamoyl)-N-methylbenzamide
CID 47099917
N-[3-[2-[3-(diethylsulfamoyl)benzoyl]hydrazinyl]-3-oxopropyl]thiophene-3-carboxamide
CID 30452714
3-[[(2-cyclopentylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 2712357
N,N-diethyl-3-[[[2-(2-fluorophenyl)acetyl]amino]carbamoyl]benzenesulfonamide
CID 34523393
N-[(2S)-1-aminopropan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 120505672
3-(diethylsulfamoyl)-N-(3-methylpentan-2-yl)benzamide
CID 60579922
3-(diethylsulfamoyl)-N-(4-ethylphenyl)benzamide
CID 2684396

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[[[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]amino]carbamoyl]benzenesulfonamide (CID 39039916) is N,N-diethyl-3-[[[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[[[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[[[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]amino]carbamoyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)CCC(=O)c2ccc(CC(C)C)cc2)c1.
What is the InChIKey of N,N-diethyl-3-[[[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]amino]carbamoyl]benzenesulfonamide?
The InChIKey is AGRWGNMDIXAMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-5-28(6-2)34(32,33)22-9-7-8-21(17-22)25(31)27-26-24(30)15-14-23(29)20-12-10-19(11-13-20)16-18(3)4/h7-13,17-18H,5-6,14-16H2,1-4H3,(H,26,30)(H,27,31).
What are the key properties of N,N-diethyl-3-[[[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]amino]carbamoyl]benzenesulfonamide?
N,N-diethyl-3-[[[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]amino]carbamoyl]benzenesulfonamide has a molecular weight of 487.62 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 39039916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).