methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetate

C15H12Cl2INO4S — CID 50891171

IUPACmethyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetate
SMILESCOC(=O)CN(c1cccc(I)c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl2INO4S/c1-23-15(20)9-19(11-4-2-3-10(18)7-11)24(21,22)12-5-6-13(16)14(17)8-12/h2-8H,9H2,1H3
InChIKeyQNPMRPUDHNKVKV-UHFFFAOYSA-N
MW500.14 g/mol
LogP3.97
Rot. Bonds5

About methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetate

methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetate (PubChem CID 50891171) has the molecular formula C15H12Cl2INO4S and a molecular weight of 500.14 g/mol. Its IUPAC name is methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetate
PubChem CID50891171
Molecular FormulaC15H12Cl2INO4S
Molecular Weight500.14 g/mol
Exact Mass498.89
IUPAC Namemethyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetate
SMILESCOC(=O)CN(c1cccc(I)c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl2INO4S/c1-23-15(20)9-19(11-4-2-3-10(18)7-11)24(21,22)12-5-6-13(16)14(17)8-12/h2-8H,9H2,1H3
InChIKeyQNPMRPUDHNKVKV-UHFFFAOYSA-N
XLogP3.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.14
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(N-(3,4-dichlorophenyl)sulfonylanilino)acetate
CID 50889553
methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-methoxyanilino)acetate
CID 50891507
2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetyl chloride
CID 50891184
methyl 2-(4-chloro-N-(3,4-dichlorophenyl)sulfonylanilino)acetate
CID 50890323
methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523624
methyl 2-(N-ethylsulfonyl-3-iodoanilino)acetate
CID 50891165
methyl 2-(3-chloro-N-(3-chloro-4-methoxyphenyl)sulfonylanilino)acetate
CID 100510847
methyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate
CID 50895551
propan-2-yl 2-(N-(4-chlorophenyl)sulfonyl-3-iodoanilino)acetate
CID 50891301
methyl 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetate
CID 27014139
ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 50893211
methyl 2-(5-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methoxyanilino)acetate
CID 50894816

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetate?
The IUPAC name of methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetate (CID 50891171) is methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetate.
What is the SMILES notation for methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetate?
The canonical SMILES for methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetate is COC(=O)CN(c1cccc(I)c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetate?
The InChIKey is QNPMRPUDHNKVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2INO4S/c1-23-15(20)9-19(11-4-2-3-10(18)7-11)24(21,22)12-5-6-13(16)14(17)8-12/h2-8H,9H2,1H3.
What are the key properties of methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetate?
methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetate has a molecular weight of 500.14 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetate is sourced from PubChem (CID 50891171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).