methylcarbamoyl 4-(3-bromoprop-1-ynyl)benzenesulfonate

C11H10BrNO4S — CID 87609273

IUPACmethylcarbamoyl 4-(3-bromoprop-1-ynyl)benzenesulfonate
SMILESCNC(=O)OS(=O)(=O)c1ccc(C#CCBr)cc1
InChIInChI=1S/C11H10BrNO4S/c1-13-11(14)17-18(15,16)10-6-4-9(5-7-10)3-2-8-12/h4-7H,8H2,1H3,(H,13,14)
InChIKeyDJQHBXGXESCUHT-UHFFFAOYSA-N
MW332.18 g/mol
LogP1.48
Rot. Bonds2

About methylcarbamoyl 4-(3-bromoprop-1-ynyl)benzenesulfonate

methylcarbamoyl 4-(3-bromoprop-1-ynyl)benzenesulfonate (PubChem CID 87609273) has the molecular formula C11H10BrNO4S and a molecular weight of 332.18 g/mol. Its IUPAC name is methylcarbamoyl 4-(3-bromoprop-1-ynyl)benzenesulfonate.

Molecular Properties

Compound Namemethylcarbamoyl 4-(3-bromoprop-1-ynyl)benzenesulfonate
PubChem CID87609273
Molecular FormulaC11H10BrNO4S
Molecular Weight332.18 g/mol
Exact Mass330.95
IUPAC Namemethylcarbamoyl 4-(3-bromoprop-1-ynyl)benzenesulfonate
SMILESCNC(=O)OS(=O)(=O)c1ccc(C#CCBr)cc1
InChIInChI=1S/C11H10BrNO4S/c1-13-11(14)17-18(15,16)10-6-4-9(5-7-10)3-2-8-12/h4-7H,8H2,1H3,(H,13,14)
InChIKeyDJQHBXGXESCUHT-UHFFFAOYSA-N
XLogP1.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methylcarbamoyl 4-(3-bromoprop-1-ynyl)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methylcarbamoyl 4-(3-bromoprop-1-ynyl)benzenesulfonate?
The IUPAC name of methylcarbamoyl 4-(3-bromoprop-1-ynyl)benzenesulfonate (CID 87609273) is methylcarbamoyl 4-(3-bromoprop-1-ynyl)benzenesulfonate.
What is the SMILES notation for methylcarbamoyl 4-(3-bromoprop-1-ynyl)benzenesulfonate?
The canonical SMILES for methylcarbamoyl 4-(3-bromoprop-1-ynyl)benzenesulfonate is CNC(=O)OS(=O)(=O)c1ccc(C#CCBr)cc1.
What is the InChIKey of methylcarbamoyl 4-(3-bromoprop-1-ynyl)benzenesulfonate?
The InChIKey is DJQHBXGXESCUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO4S/c1-13-11(14)17-18(15,16)10-6-4-9(5-7-10)3-2-8-12/h4-7H,8H2,1H3,(H,13,14).
What are the key properties of methylcarbamoyl 4-(3-bromoprop-1-ynyl)benzenesulfonate?
methylcarbamoyl 4-(3-bromoprop-1-ynyl)benzenesulfonate has a molecular weight of 332.18 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylcarbamoyl 4-(3-bromoprop-1-ynyl)benzenesulfonate is sourced from PubChem (CID 87609273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).