methyl 2-(carbamoylsulfamoyl)-4-iodobenzoate

C9H9IN2O5S — CID 22131495

IUPACmethyl 2-(carbamoylsulfamoyl)-4-iodobenzoate
SMILESCOC(=O)c1ccc(I)cc1S(=O)(=O)NC(N)=O
InChIInChI=1S/C9H9IN2O5S/c1-17-8(13)6-3-2-5(10)4-7(6)18(15,16)12-9(11)14/h2-4H,1H3,(H3,11,12,14)
InChIKeyCDDOPEYMVVJUIL-UHFFFAOYSA-N
MW384.15 g/mol
LogP0.43
Rot. Bonds3

About methyl 2-(carbamoylsulfamoyl)-4-iodobenzoate

methyl 2-(carbamoylsulfamoyl)-4-iodobenzoate (PubChem CID 22131495) has the molecular formula C9H9IN2O5S and a molecular weight of 384.15 g/mol. Its IUPAC name is methyl 2-(carbamoylsulfamoyl)-4-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-(carbamoylsulfamoyl)-4-iodobenzoate
PubChem CID22131495
Molecular FormulaC9H9IN2O5S
Molecular Weight384.15 g/mol
Exact Mass383.93
IUPAC Namemethyl 2-(carbamoylsulfamoyl)-4-iodobenzoate
SMILESCOC(=O)c1ccc(I)cc1S(=O)(=O)NC(N)=O
InChIInChI=1S/C9H9IN2O5S/c1-17-8(13)6-3-2-5(10)4-7(6)18(15,16)12-9(11)14/h2-4H,1H3,(H3,11,12,14)
InChIKeyCDDOPEYMVVJUIL-UHFFFAOYSA-N
XLogP0.43
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.15
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;methyl 2-amino-4-iodobenzoate;hydroxide
CID 172735794
argon;methyl 2-hydroxy-4-iodobenzoate
CID 159067231
ethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 21473150
azane;methyl 2-amino-5-iodobenzoate
CID 122622802
methyl 2-[(4-iodo-2-methylphenyl)sulfamoyl]benzoate
CID 5102720
methyl 4-iodo-2-trimethylsilyloxybenzoate
CID 167737475
2-methoxycarbonyl-5-methylbenzenesulfonic acid
CID 18961558
ethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate
CID 90729412
methyl 2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoate
CID 167730897
4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 18402899
methyl 2-fluoro-5-iodobenzoate
CID 24820379
methyl 2-(aminomethyl)-5-iodobenzoate
CID 44828946

Frequently Asked Questions

What is the IUPAC name of methyl 2-(carbamoylsulfamoyl)-4-iodobenzoate?
The IUPAC name of methyl 2-(carbamoylsulfamoyl)-4-iodobenzoate (CID 22131495) is methyl 2-(carbamoylsulfamoyl)-4-iodobenzoate.
What is the SMILES notation for methyl 2-(carbamoylsulfamoyl)-4-iodobenzoate?
The canonical SMILES for methyl 2-(carbamoylsulfamoyl)-4-iodobenzoate is COC(=O)c1ccc(I)cc1S(=O)(=O)NC(N)=O.
What is the InChIKey of methyl 2-(carbamoylsulfamoyl)-4-iodobenzoate?
The InChIKey is CDDOPEYMVVJUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2O5S/c1-17-8(13)6-3-2-5(10)4-7(6)18(15,16)12-9(11)14/h2-4H,1H3,(H3,11,12,14).
What are the key properties of methyl 2-(carbamoylsulfamoyl)-4-iodobenzoate?
methyl 2-(carbamoylsulfamoyl)-4-iodobenzoate has a molecular weight of 384.15 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(carbamoylsulfamoyl)-4-iodobenzoate is sourced from PubChem (CID 22131495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).