4-[[5-iodo-2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzenesulfonyl chloride

C15H14ClIN2O5S2 — CID 166075254

IUPAC4-[[5-iodo-2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzenesulfonyl chloride
SMILESCN(c1ccc(I)cc1C(=O)Nc1ccc(S(=O)(=O)Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C15H14ClIN2O5S2/c1-19(25(2,21)22)14-8-3-10(17)9-13(14)15(20)18-11-4-6-12(7-5-11)26(16,23)24/h3-9H,1-2H3,(H,18,20)
InChIKeyQPRXXRPQNCASRN-UHFFFAOYSA-N
MW528.78 g/mol
LogP2.87
Rot. Bonds5

About 4-[[5-iodo-2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzenesulfonyl chloride

4-[[5-iodo-2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzenesulfonyl chloride (PubChem CID 166075254) has the molecular formula C15H14ClIN2O5S2 and a molecular weight of 528.78 g/mol. Its IUPAC name is 4-[[5-iodo-2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[[5-iodo-2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzenesulfonyl chloride
PubChem CID166075254
Molecular FormulaC15H14ClIN2O5S2
Molecular Weight528.78 g/mol
Exact Mass527.91
IUPAC Name4-[[5-iodo-2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzenesulfonyl chloride
SMILESCN(c1ccc(I)cc1C(=O)Nc1ccc(S(=O)(=O)Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C15H14ClIN2O5S2/c1-19(25(2,21)22)14-8-3-10(17)9-13(14)15(20)18-11-4-6-12(7-5-11)26(16,23)24/h3-9H,1-2H3,(H,18,20)
InChIKeyQPRXXRPQNCASRN-UHFFFAOYSA-N
XLogP2.87
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.78
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(4-iodophenyl)-3-[methyl(methylsulfonyl)amino]benzamide
CID 100786584
4-[(4-iodobenzoyl)amino]benzenesulfonyl chloride
CID 43124844
4-[(2-methylbenzoyl)amino]benzenesulfonyl chloride
CID 13467302
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 1007928
2-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-iodobenzamide
CID 43914888
4-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzenesulfonyl chloride
CID 43095846
N-(4-chlorophenyl)-5-(dimethylsulfamoyl)-2-iodobenzamide
CID 55771427
N-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172857480
4-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzenesulfonyl chloride
CID 66128613
4-[(2-chloro-4-fluorobenzoyl)amino]benzenesulfonyl chloride
CID 43096347
N-[3-(dimethylamino)-4-methylphenyl]-2-hydroxy-5-iodobenzamide
CID 107731795
2-chloro-5-iodo-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 1297056

Frequently Asked Questions

What is the IUPAC name of 4-[[5-iodo-2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzenesulfonyl chloride?
The IUPAC name of 4-[[5-iodo-2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzenesulfonyl chloride (CID 166075254) is 4-[[5-iodo-2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzenesulfonyl chloride.
What is the SMILES notation for 4-[[5-iodo-2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzenesulfonyl chloride?
The canonical SMILES for 4-[[5-iodo-2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzenesulfonyl chloride is CN(c1ccc(I)cc1C(=O)Nc1ccc(S(=O)(=O)Cl)cc1)S(C)(=O)=O.
What is the InChIKey of 4-[[5-iodo-2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzenesulfonyl chloride?
The InChIKey is QPRXXRPQNCASRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClIN2O5S2/c1-19(25(2,21)22)14-8-3-10(17)9-13(14)15(20)18-11-4-6-12(7-5-11)26(16,23)24/h3-9H,1-2H3,(H,18,20).
What are the key properties of 4-[[5-iodo-2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzenesulfonyl chloride?
4-[[5-iodo-2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzenesulfonyl chloride has a molecular weight of 528.78 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-iodo-2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzenesulfonyl chloride is sourced from PubChem (CID 166075254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).