methyl 3-(butylsulfamoyl)-2-iodobenzoate

C12H16INO4S — CID 23205828

IUPACmethyl 3-(butylsulfamoyl)-2-iodobenzoate
SMILESCCCCNS(=O)(=O)c1cccc(C(=O)OC)c1I
InChIInChI=1S/C12H16INO4S/c1-3-4-8-14-19(16,17)10-7-5-6-9(11(10)13)12(15)18-2/h5-7,14H,3-4,8H2,1-2H3
InChIKeyVBORIKUDELKWKZ-UHFFFAOYSA-N
MW397.23 g/mol
LogP2.16
Rot. Bonds6

About methyl 3-(butylsulfamoyl)-2-iodobenzoate

methyl 3-(butylsulfamoyl)-2-iodobenzoate (PubChem CID 23205828) has the molecular formula C12H16INO4S and a molecular weight of 397.23 g/mol. Its IUPAC name is methyl 3-(butylsulfamoyl)-2-iodobenzoate.

Molecular Properties

Compound Namemethyl 3-(butylsulfamoyl)-2-iodobenzoate
PubChem CID23205828
Molecular FormulaC12H16INO4S
Molecular Weight397.23 g/mol
Exact Mass396.98
IUPAC Namemethyl 3-(butylsulfamoyl)-2-iodobenzoate
SMILESCCCCNS(=O)(=O)c1cccc(C(=O)OC)c1I
InChIInChI=1S/C12H16INO4S/c1-3-4-8-14-19(16,17)10-7-5-6-9(11(10)13)12(15)18-2/h5-7,14H,3-4,8H2,1-2H3
InChIKeyVBORIKUDELKWKZ-UHFFFAOYSA-N
XLogP2.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate
CID 119962127
methyl 3-(4-aminobutylsulfamoyl)-2-methylbenzoate
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methyl 2-(2-butoxyethylsulfamoyl)benzoate
CID 103833549
methyl 2-(2-aminoethylsulfamoyl)benzoate
CID 43603433
methyl 2-[2-(ethylamino)ethylsulfamoyl]benzoate
CID 62662795
methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate
CID 103833667
methyl 2-(5-methoxypentylsulfamoyl)benzoate
CID 103833559
methyl 2-methyl-3-[2-(methylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 119973087
methyl 4-(butylsulfamoyl)-2-methoxybenzoate
CID 167914017
methyl 2-(2-propan-2-yloxyethylsulfamoyl)benzoate
CID 104600714
methyl 2-(2-cyclopropylethylsulfamoyl)benzoate
CID 113318696
3-(3-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 55230128

Frequently Asked Questions

What is the IUPAC name of methyl 3-(butylsulfamoyl)-2-iodobenzoate?
The IUPAC name of methyl 3-(butylsulfamoyl)-2-iodobenzoate (CID 23205828) is methyl 3-(butylsulfamoyl)-2-iodobenzoate.
What is the SMILES notation for methyl 3-(butylsulfamoyl)-2-iodobenzoate?
The canonical SMILES for methyl 3-(butylsulfamoyl)-2-iodobenzoate is CCCCNS(=O)(=O)c1cccc(C(=O)OC)c1I.
What is the InChIKey of methyl 3-(butylsulfamoyl)-2-iodobenzoate?
The InChIKey is VBORIKUDELKWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO4S/c1-3-4-8-14-19(16,17)10-7-5-6-9(11(10)13)12(15)18-2/h5-7,14H,3-4,8H2,1-2H3.
What are the key properties of methyl 3-(butylsulfamoyl)-2-iodobenzoate?
methyl 3-(butylsulfamoyl)-2-iodobenzoate has a molecular weight of 397.23 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(butylsulfamoyl)-2-iodobenzoate is sourced from PubChem (CID 23205828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).