3-[3-[(1S)-1-iodoethyl]sulfonyl-4-methoxyphenyl]-N,N-dimethylbenzamide

C18H20INO4S — CID 145204144

IUPAC3-[3-[(1S)-1-iodoethyl]sulfonyl-4-methoxyphenyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)[C@H](C)I
InChIInChI=1S/C18H20INO4S/c1-12(19)25(22,23)17-11-14(8-9-16(17)24-4)13-6-5-7-15(10-13)18(21)20(2)3/h5-12H,1-4H3/t12-/m1/s1
InChIKeyOMBMGTAWVFUKJV-GFCCVEGCSA-N
MW473.33 g/mol
LogP3.62
Rot. Bonds5

About 3-[3-[(1S)-1-iodoethyl]sulfonyl-4-methoxyphenyl]-N,N-dimethylbenzamide

3-[3-[(1S)-1-iodoethyl]sulfonyl-4-methoxyphenyl]-N,N-dimethylbenzamide (PubChem CID 145204144) has the molecular formula C18H20INO4S and a molecular weight of 473.33 g/mol. Its IUPAC name is 3-[3-[(1S)-1-iodoethyl]sulfonyl-4-methoxyphenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-[(1S)-1-iodoethyl]sulfonyl-4-methoxyphenyl]-N,N-dimethylbenzamide
PubChem CID145204144
Molecular FormulaC18H20INO4S
Molecular Weight473.33 g/mol
Exact Mass473.02
IUPAC Name3-[3-[(1S)-1-iodoethyl]sulfonyl-4-methoxyphenyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)[C@H](C)I
InChIInChI=1S/C18H20INO4S/c1-12(19)25(22,23)17-11-14(8-9-16(17)24-4)13-6-5-7-15(10-13)18(21)20(2)3/h5-12H,1-4H3/t12-/m1/s1
InChIKeyOMBMGTAWVFUKJV-GFCCVEGCSA-N
XLogP3.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[(1S)-1-iodoethyl]sulfonyl-4-methoxyphenyl]-N,N-dimethylbenzamide 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

3-[3-[(3-ethylphenyl)methylsulfonyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
CID 158055999
3-[4-methoxy-3-[[3-(methylamino)phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
CID 135173375
N,N-dimethyl-3-(4-methylphenyl)benzamide
CID 121373381
5-(3-acetylphenyl)-2-methoxybenzenesulfonamide
CID 134424297
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxy-N-methylbenzamide
CID 122610507
3-cyano-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide
CID 122610596
4-methoxy-N,N-dimethyl-3-phenylbenzamide
CID 49375903
5-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide
CID 122610613
3-(3-ethylphenyl)-N,N-dimethylbenzamide
CID 20651355
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide
CID 122610600
3-[4-methoxy-3-[3-(phenylcarbamoylamino)anilino]sulfanylphenyl]-N,N-dimethylbenzamide
CID 135173399
3-chloro-4-hydroxy-5-[(2-methoxy-5-phenylphenyl)sulfamoyl]-N,N-dimethylbenzamide
CID 146545910

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S)-1-iodoethyl]sulfonyl-4-methoxyphenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[3-[(1S)-1-iodoethyl]sulfonyl-4-methoxyphenyl]-N,N-dimethylbenzamide (CID 145204144) is 3-[3-[(1S)-1-iodoethyl]sulfonyl-4-methoxyphenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[3-[(1S)-1-iodoethyl]sulfonyl-4-methoxyphenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[3-[(1S)-1-iodoethyl]sulfonyl-4-methoxyphenyl]-N,N-dimethylbenzamide is COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)[C@H](C)I.
What is the InChIKey of 3-[3-[(1S)-1-iodoethyl]sulfonyl-4-methoxyphenyl]-N,N-dimethylbenzamide?
The InChIKey is OMBMGTAWVFUKJV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20INO4S/c1-12(19)25(22,23)17-11-14(8-9-16(17)24-4)13-6-5-7-15(10-13)18(21)20(2)3/h5-12H,1-4H3/t12-/m1/s1.
What are the key properties of 3-[3-[(1S)-1-iodoethyl]sulfonyl-4-methoxyphenyl]-N,N-dimethylbenzamide?
3-[3-[(1S)-1-iodoethyl]sulfonyl-4-methoxyphenyl]-N,N-dimethylbenzamide has a molecular weight of 473.33 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S)-1-iodoethyl]sulfonyl-4-methoxyphenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 145204144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).