methyl 2-[(3-bromo-4-iodophenyl)sulfamoyl]propanoate

C10H11BrINO4S — CID 114262200

IUPACmethyl 2-[(3-bromo-4-iodophenyl)sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)Nc1ccc(I)c(Br)c1
InChIInChI=1S/C10H11BrINO4S/c1-6(10(14)17-2)18(15,16)13-7-3-4-9(12)8(11)5-7/h3-6,13H,1-2H3
InChIKeyIKCREXZCLIPDKD-UHFFFAOYSA-N
MW448.08 g/mol
LogP2.36
Rot. Bonds4

About methyl 2-[(3-bromo-4-iodophenyl)sulfamoyl]propanoate

methyl 2-[(3-bromo-4-iodophenyl)sulfamoyl]propanoate (PubChem CID 114262200) has the molecular formula C10H11BrINO4S and a molecular weight of 448.08 g/mol. Its IUPAC name is methyl 2-[(3-bromo-4-iodophenyl)sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-4-iodophenyl)sulfamoyl]propanoate
PubChem CID114262200
Molecular FormulaC10H11BrINO4S
Molecular Weight448.08 g/mol
Exact Mass446.86
IUPAC Namemethyl 2-[(3-bromo-4-iodophenyl)sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)Nc1ccc(I)c(Br)c1
InChIInChI=1S/C10H11BrINO4S/c1-6(10(14)17-2)18(15,16)13-7-3-4-9(12)8(11)5-7/h3-6,13H,1-2H3
InChIKeyIKCREXZCLIPDKD-UHFFFAOYSA-N
XLogP2.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.08
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-aminophenyl)sulfamoyl]propanoate
CID 54951310
methyl 2-[(3-acetylphenyl)sulfamoyl]propanoate
CID 61458645
methyl 2-[[4-(cyanomethoxy)phenyl]sulfamoyl]propanoate
CID 61458467
3-bromo-N-(ethylsulfonimidoyl)-4-iodoaniline
CID 164656022
methyl 2-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]propanoate
CID 62317190
(2S)-2-amino-N-(3-bromo-4-iodophenyl)propanamide
CID 130163220
methyl 2-(3-bromo-4-iodoanilino)-2-oxoacetate
CID 130499995
2-bromo-N-(3-bromo-4-iodophenyl)propanamide
CID 130499859
4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 61458795
N-(3-bromo-4-iodophenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 114262255
3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid
CID 76906606
5-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 62072595

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-4-iodophenyl)sulfamoyl]propanoate?
The IUPAC name of methyl 2-[(3-bromo-4-iodophenyl)sulfamoyl]propanoate (CID 114262200) is methyl 2-[(3-bromo-4-iodophenyl)sulfamoyl]propanoate.
What is the SMILES notation for methyl 2-[(3-bromo-4-iodophenyl)sulfamoyl]propanoate?
The canonical SMILES for methyl 2-[(3-bromo-4-iodophenyl)sulfamoyl]propanoate is COC(=O)C(C)S(=O)(=O)Nc1ccc(I)c(Br)c1.
What is the InChIKey of methyl 2-[(3-bromo-4-iodophenyl)sulfamoyl]propanoate?
The InChIKey is IKCREXZCLIPDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrINO4S/c1-6(10(14)17-2)18(15,16)13-7-3-4-9(12)8(11)5-7/h3-6,13H,1-2H3.
What are the key properties of methyl 2-[(3-bromo-4-iodophenyl)sulfamoyl]propanoate?
methyl 2-[(3-bromo-4-iodophenyl)sulfamoyl]propanoate has a molecular weight of 448.08 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-4-iodophenyl)sulfamoyl]propanoate is sourced from PubChem (CID 114262200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).