N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide

C16H25N3O4S — CID 26654579

IUPACN,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)CC(C)C)c1
InChIInChI=1S/C16H25N3O4S/c1-5-19(6-2)24(22,23)14-9-7-8-13(11-14)16(21)18-17-15(20)10-12(3)4/h7-9,11-12H,5-6,10H2,1-4H3,(H,17,20)(H,18,21)
InChIKeyOAGHUOJJJRLLBE-UHFFFAOYSA-N
MW355.46 g/mol
LogP1.52
Rot. Bonds7

About N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide

N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide (PubChem CID 26654579) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide
PubChem CID26654579
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC NameN,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)CC(C)C)c1
InChIInChI=1S/C16H25N3O4S/c1-5-19(6-2)24(22,23)14-9-7-8-13(11-14)16(21)18-17-15(20)10-12(3)4/h7-9,11-12H,5-6,10H2,1-4H3,(H,17,20)(H,18,21)
InChIKeyOAGHUOJJJRLLBE-UHFFFAOYSA-N
XLogP1.52
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-3-[[[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]amino]carbamoyl]benzenesulfonamide
CID 39039916
3-(diethylsulfamoyl)-N-methylbenzamide
CID 47099917
3-[[(2-cyclopentylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 2712357
N,N-diethyl-3-[[[2-(2-fluorophenyl)acetyl]amino]carbamoyl]benzenesulfonamide
CID 34523393
3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 26654573
N,N-diethyl-3-[[(2-naphthalen-2-ylacetyl)amino]carbamoyl]benzenesulfonamide
CID 46651853
3-(diethylsulfamoyl)-N-[3-methyl-1-[methyl(4-methylpentan-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 55591194
N-[(2S)-1-aminopropan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 120505672
3-(diethylsulfamoyl)-N-(3-methylpentan-2-yl)benzamide
CID 60579922
3-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 55486046
3-(dimethylamino)-N'-(3-methylbutanoyl)benzohydrazide
CID 30485788
3-(diethylsulfamoyl)-N-propylbenzamide
CID 2709423

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide (CID 26654579) is N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)CC(C)C)c1.
What is the InChIKey of N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide?
The InChIKey is OAGHUOJJJRLLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-5-19(6-2)24(22,23)14-9-7-8-13(11-14)16(21)18-17-15(20)10-12(3)4/h7-9,11-12H,5-6,10H2,1-4H3,(H,17,20)(H,18,21).
What are the key properties of N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide?
N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide has a molecular weight of 355.46 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide is sourced from PubChem (CID 26654579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).