methyl 2-[(4-iodophenyl)sulfonylamino]-4,5-dimethoxybenzoate

C16H16INO6S — CID 3486727

IUPACmethyl 2-[(4-iodophenyl)sulfonylamino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C16H16INO6S/c1-22-14-8-12(16(19)24-3)13(9-15(14)23-2)18-25(20,21)11-6-4-10(17)5-7-11/h4-9,18H,1-3H3
InChIKeyIJELKELYUBDLHS-UHFFFAOYSA-N
MW477.28 g/mol
LogP2.90
Rot. Bonds6

About methyl 2-[(4-iodophenyl)sulfonylamino]-4,5-dimethoxybenzoate

methyl 2-[(4-iodophenyl)sulfonylamino]-4,5-dimethoxybenzoate (PubChem CID 3486727) has the molecular formula C16H16INO6S and a molecular weight of 477.28 g/mol. Its IUPAC name is methyl 2-[(4-iodophenyl)sulfonylamino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(4-iodophenyl)sulfonylamino]-4,5-dimethoxybenzoate
PubChem CID3486727
Molecular FormulaC16H16INO6S
Molecular Weight477.28 g/mol
Exact Mass476.97
IUPAC Namemethyl 2-[(4-iodophenyl)sulfonylamino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C16H16INO6S/c1-22-14-8-12(16(19)24-3)13(9-15(14)23-2)18-25(20,21)11-6-4-10(17)5-7-11/h4-9,18H,1-3H3
InChIKeyIJELKELYUBDLHS-UHFFFAOYSA-N
XLogP2.90
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423372
methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 8603632
methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
CID 4824340
methyl 2-[(2-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 2480010
methyl 4,5-dimethoxy-2-[(5-methoxycarbonyl-2-methylphenyl)sulfonylamino]benzoate
CID 35508855
methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 7941100
methyl 5-chloro-4-[(4-chlorophenyl)sulfonylamino]-2-methoxybenzoate
CID 19170724
methyl 2-[(2,4-dichloro-5-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 3459990
methyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372761
methyl 4,5-dimethoxy-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoate
CID 100508887
N-[4,5-dimethoxy-2-(5-methylfuran-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 7148143
methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]-4,5-dimethoxybenzoate
CID 22774347

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-iodophenyl)sulfonylamino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[(4-iodophenyl)sulfonylamino]-4,5-dimethoxybenzoate (CID 3486727) is methyl 2-[(4-iodophenyl)sulfonylamino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[(4-iodophenyl)sulfonylamino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[(4-iodophenyl)sulfonylamino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of methyl 2-[(4-iodophenyl)sulfonylamino]-4,5-dimethoxybenzoate?
The InChIKey is IJELKELYUBDLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16INO6S/c1-22-14-8-12(16(19)24-3)13(9-15(14)23-2)18-25(20,21)11-6-4-10(17)5-7-11/h4-9,18H,1-3H3.
What are the key properties of methyl 2-[(4-iodophenyl)sulfonylamino]-4,5-dimethoxybenzoate?
methyl 2-[(4-iodophenyl)sulfonylamino]-4,5-dimethoxybenzoate has a molecular weight of 477.28 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-iodophenyl)sulfonylamino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 3486727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).