N,N-diethyl-4-[2-(3-iodoanilino)acetyl]benzenesulfonamide

C18H21IN2O3S — CID 110823994

IUPACN,N-diethyl-4-[2-(3-iodoanilino)acetyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)CNc2cccc(I)c2)cc1
InChIInChI=1S/C18H21IN2O3S/c1-3-21(4-2)25(23,24)17-10-8-14(9-11-17)18(22)13-20-16-7-5-6-15(19)12-16/h5-12,20H,3-4,13H2,1-2H3
InChIKeyGJXHWUDHFOWNGT-UHFFFAOYSA-N
MW472.35 g/mol
LogP3.62
Rot. Bonds8

About N,N-diethyl-4-[2-(3-iodoanilino)acetyl]benzenesulfonamide

N,N-diethyl-4-[2-(3-iodoanilino)acetyl]benzenesulfonamide (PubChem CID 110823994) has the molecular formula C18H21IN2O3S and a molecular weight of 472.35 g/mol. Its IUPAC name is N,N-diethyl-4-[2-(3-iodoanilino)acetyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[2-(3-iodoanilino)acetyl]benzenesulfonamide
PubChem CID110823994
Molecular FormulaC18H21IN2O3S
Molecular Weight472.35 g/mol
Exact Mass472.03
IUPAC NameN,N-diethyl-4-[2-(3-iodoanilino)acetyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)CNc2cccc(I)c2)cc1
InChIInChI=1S/C18H21IN2O3S/c1-3-21(4-2)25(23,24)17-10-8-14(9-11-17)18(22)13-20-16-7-5-6-15(19)12-16/h5-12,20H,3-4,13H2,1-2H3
InChIKeyGJXHWUDHFOWNGT-UHFFFAOYSA-N
XLogP3.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N,N-diethyl-4-[2-(3-iodoanilino)acetyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(3-chloroanilino)acetyl]-N,N-diethylbenzenesulfonamide
CID 110823956
4-[2-(2,4-dimethoxyanilino)acetyl]-N,N-diethylbenzenesulfonamide
CID 110823983
4-[2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide
CID 110827927
2-(3-fluoroanilino)-1-(4-methylsulfonylphenyl)ethanone
CID 102007903
(2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate
CID 4829259
4-(diethylsulfamoyl)-N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 9341770
N,N-diethyl-4-[2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]acetyl]benzenesulfonamide
CID 110827861
N-[4-(dipropylsulfamoyl)phenyl]-3-iodobenzamide
CID 1294575
methyl 3-[[4-(diethylsulfamoyl)benzoyl]amino]benzoate
CID 2676516
4-(diethylsulfamoyl)-N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 2081481
2-(3-iodoanilino)-N-methyl-N-propan-2-ylacetamide
CID 28879230
methyl 2-(3-iodoanilino)acetate
CID 19829858

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-(3-iodoanilino)acetyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[2-(3-iodoanilino)acetyl]benzenesulfonamide (CID 110823994) is N,N-diethyl-4-[2-(3-iodoanilino)acetyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[2-(3-iodoanilino)acetyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[2-(3-iodoanilino)acetyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)CNc2cccc(I)c2)cc1.
What is the InChIKey of N,N-diethyl-4-[2-(3-iodoanilino)acetyl]benzenesulfonamide?
The InChIKey is GJXHWUDHFOWNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN2O3S/c1-3-21(4-2)25(23,24)17-10-8-14(9-11-17)18(22)13-20-16-7-5-6-15(19)12-16/h5-12,20H,3-4,13H2,1-2H3.
What are the key properties of N,N-diethyl-4-[2-(3-iodoanilino)acetyl]benzenesulfonamide?
N,N-diethyl-4-[2-(3-iodoanilino)acetyl]benzenesulfonamide has a molecular weight of 472.35 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-(3-iodoanilino)acetyl]benzenesulfonamide is sourced from PubChem (CID 110823994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).