methyl 3-[bromo(ethyl)sulfamoyl]benzoate

C10H12BrNO4S — CID 155615787

IUPACmethyl 3-[bromo(ethyl)sulfamoyl]benzoate
SMILESCCN(Br)S(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C10H12BrNO4S/c1-3-12(11)17(14,15)9-6-4-5-8(7-9)10(13)16-2/h4-7H,3H2,1-2H3
InChIKeyUGVIGARXZLVQCN-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.79
Rot. Bonds4

About methyl 3-[bromo(ethyl)sulfamoyl]benzoate

methyl 3-[bromo(ethyl)sulfamoyl]benzoate (PubChem CID 155615787) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is methyl 3-[bromo(ethyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[bromo(ethyl)sulfamoyl]benzoate
PubChem CID155615787
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Namemethyl 3-[bromo(ethyl)sulfamoyl]benzoate
SMILESCCN(Br)S(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C10H12BrNO4S/c1-3-12(11)17(14,15)9-6-4-5-8(7-9)10(13)16-2/h4-7H,3H2,1-2H3
InChIKeyUGVIGARXZLVQCN-UHFFFAOYSA-N
XLogP1.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[benzyl(ethyl)sulfamoyl]benzoate
CID 31701224
2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid
CID 61012663
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate
CID 2678014
methyl 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 79378658
methyl 3-[2-hydroxypropyl(methyl)sulfamoyl]benzoate
CID 62334814
methyl 3-methylsulfonylbenzoate
CID 6432252
methyl 3-(methoxymethylsulfonyl)benzoate
CID 170742316
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
CID 70265363
CID 70265363
propyl 3-(diethylsulfamoyl)benzoate
CID 78907711

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bromo(ethyl)sulfamoyl]benzoate?
The IUPAC name of methyl 3-[bromo(ethyl)sulfamoyl]benzoate (CID 155615787) is methyl 3-[bromo(ethyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[bromo(ethyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[bromo(ethyl)sulfamoyl]benzoate is CCN(Br)S(=O)(=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[bromo(ethyl)sulfamoyl]benzoate?
The InChIKey is UGVIGARXZLVQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-3-12(11)17(14,15)9-6-4-5-8(7-9)10(13)16-2/h4-7H,3H2,1-2H3.
What are the key properties of methyl 3-[bromo(ethyl)sulfamoyl]benzoate?
methyl 3-[bromo(ethyl)sulfamoyl]benzoate has a molecular weight of 322.18 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bromo(ethyl)sulfamoyl]benzoate is sourced from PubChem (CID 155615787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).