4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide

C13H20N2O3S — CID 42924870

IUPAC4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(/C(C)=N/OCC)cc1
InChIInChI=1S/C13H20N2O3S/c1-4-10-14-19(16,17)13-8-6-12(7-9-13)11(3)15-18-5-2/h6-9,14H,4-5,10H2,1-3H3/b15-11+
InChIKeyNOIJYBYKRCLCOX-RVDMUPIBSA-N
MW284.38 g/mol
LogP2.14
Rot. Bonds7

About 4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide

4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide (PubChem CID 42924870) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide
PubChem CID42924870
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(/C(C)=N/OCC)cc1
InChIInChI=1S/C13H20N2O3S/c1-4-10-14-19(16,17)13-8-6-12(7-9-13)11(3)15-18-5-2/h6-9,14H,4-5,10H2,1-3H3/b15-11+
InChIKeyNOIJYBYKRCLCOX-RVDMUPIBSA-N
XLogP2.14
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-propylbenzenesulfonamide
CID 2064043
4-[(2Z)-2-[1-[4-(propylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 9012894
4-[(2Z)-2-[1-[4-(propylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoate
CID 9012893
4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]-N-propylbenzenesulfonamide
CID 9077260
2-(4-methyl-1,3-thiazol-2-yl)-N-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]acetamide
CID 9030044
(Z)-N-ethoxy-1-(4-methoxyphenyl)ethanimine
CID 142977776
4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide
CID 9409163
CID 57257139
CID 57257139
1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea
CID 9409892
4-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]sulfonyl-methylamino]butanoic acid
CID 27718147
4-(2-oxopentan-3-yl)-N-propylbenzenesulfonamide
CID 55167882
N-[4-[[4-(propylsulfamoyl)phenyl]sulfamoyl]phenyl]acetamide
CID 2134216

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide?
The IUPAC name of 4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide (CID 42924870) is 4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1ccc(/C(C)=N/OCC)cc1.
What is the InChIKey of 4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide?
The InChIKey is NOIJYBYKRCLCOX-RVDMUPIBSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-10-14-19(16,17)13-8-6-12(7-9-13)11(3)15-18-5-2/h6-9,14H,4-5,10H2,1-3H3/b15-11+.
What are the key properties of 4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide?
4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide has a molecular weight of 284.38 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide is sourced from PubChem (CID 42924870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).