ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate

C11H13ClINO4S — CID 103764005

IUPACethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1ccc(Cl)cc1I
InChIInChI=1S/C11H13ClINO4S/c1-2-18-11(15)5-6-19(16,17)14-10-4-3-8(12)7-9(10)13/h3-4,7,14H,2,5-6H2,1H3
InChIKeyDFLGSWFZDLPEQN-UHFFFAOYSA-N
MW417.65 g/mol
LogP2.64
Rot. Bonds6

About ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate

ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate (PubChem CID 103764005) has the molecular formula C11H13ClINO4S and a molecular weight of 417.65 g/mol. Its IUPAC name is ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate
PubChem CID103764005
Molecular FormulaC11H13ClINO4S
Molecular Weight417.65 g/mol
Exact Mass416.93
IUPAC Nameethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1ccc(Cl)cc1I
InChIInChI=1S/C11H13ClINO4S/c1-2-18-11(15)5-6-19(16,17)14-10-4-3-8(12)7-9(10)13/h3-4,7,14H,2,5-6H2,1H3
InChIKeyDFLGSWFZDLPEQN-UHFFFAOYSA-N
XLogP2.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.65
LogP ≤ 52.64
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

ethyl 3-(4-chloro-2-iodoanilino)propanoate
CID 107634917
ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate
CID 113257827
2-[(4-chloro-2-iodophenyl)sulfamoyl]acetic acid
CID 107624863
4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid
CID 61459053
ethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate
CID 104667743
ethyl 3-[(2-amino-4,5-dimethylphenyl)sulfamoyl]propanoate
CID 62099108
ethyl 2-[(2-bromo-4-chlorophenyl)sulfamoyl]acetate
CID 81274474
2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-5-hydroxybenzoic acid
CID 61458893
ethyl 3-[(4-hydroxyphenyl)sulfamoyl]propanoate
CID 54951576
ethyl 3-[(4-aminophenyl)sulfamoyl]propanoate
CID 54951727
4-chloro-2-[(2-ethoxy-2-oxoethyl)sulfonylamino]benzoic acid
CID 61457059
ethyl 3-[(5-amino-2-bromo-4-fluorophenyl)sulfamoyl]propanoate
CID 91571495

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate?
The IUPAC name of ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate (CID 103764005) is ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate.
What is the SMILES notation for ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate?
The canonical SMILES for ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate is CCOC(=O)CCS(=O)(=O)Nc1ccc(Cl)cc1I.
What is the InChIKey of ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate?
The InChIKey is DFLGSWFZDLPEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClINO4S/c1-2-18-11(15)5-6-19(16,17)14-10-4-3-8(12)7-9(10)13/h3-4,7,14H,2,5-6H2,1H3.
What are the key properties of ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate?
ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate has a molecular weight of 417.65 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate is sourced from PubChem (CID 103764005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).