methyl 2-bromo-5-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoate

C20H23BrN2O4S — CID 55923990

IUPACmethyl 2-bromo-5-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(N3CCC(C)CC3)cc2)ccc1Br
InChIInChI=1S/C20H23BrN2O4S/c1-14-9-11-23(12-10-14)16-5-3-15(4-6-16)22-28(25,26)17-7-8-19(21)18(13-17)20(24)27-2/h3-8,13-14,22H,9-12H2,1-2H3
InChIKeyCEQXXIUAVJXHSW-UHFFFAOYSA-N
MW467.39 g/mol
LogP4.27
Rot. Bonds5

About methyl 2-bromo-5-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoate

methyl 2-bromo-5-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoate (PubChem CID 55923990) has the molecular formula C20H23BrN2O4S and a molecular weight of 467.39 g/mol. Its IUPAC name is methyl 2-bromo-5-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoate
PubChem CID55923990
Molecular FormulaC20H23BrN2O4S
Molecular Weight467.39 g/mol
Exact Mass466.06
IUPAC Namemethyl 2-bromo-5-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(N3CCC(C)CC3)cc2)ccc1Br
InChIInChI=1S/C20H23BrN2O4S/c1-14-9-11-23(12-10-14)16-5-3-15(4-6-16)22-28(25,26)17-7-8-19(21)18(13-17)20(24)27-2/h3-8,13-14,22H,9-12H2,1-2H3
InChIKeyCEQXXIUAVJXHSW-UHFFFAOYSA-N
XLogP4.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze methyl 2-bromo-5-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

4-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoic acid
CID 25358953
methyl 2-bromo-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoate
CID 55920968
4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]benzenesulfonamide
CID 18197748
methyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate
CID 55925238
methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate
CID 47066316
3,4-dimethoxy-N-[4-(4-methoxypiperidin-1-yl)phenyl]benzenesulfonamide
CID 90595972
methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate
CID 56821954
2-methoxy-5-[(4-morpholin-4-ylphenyl)sulfamoyl]benzamide
CID 39324008
methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 7803480
2-methoxy-N-methyl-5-[(4-piperidin-1-ylphenyl)sulfamoyl]benzamide
CID 100513018
1-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperidine-4-carboxamide
CID 169372256
methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate
CID 47131741

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-bromo-5-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoate (CID 55923990) is methyl 2-bromo-5-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-bromo-5-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-bromo-5-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoate is COC(=O)c1cc(S(=O)(=O)Nc2ccc(N3CCC(C)CC3)cc2)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoate?
The InChIKey is CEQXXIUAVJXHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4S/c1-14-9-11-23(12-10-14)16-5-3-15(4-6-16)22-28(25,26)17-7-8-19(21)18(13-17)20(24)27-2/h3-8,13-14,22H,9-12H2,1-2H3.
What are the key properties of methyl 2-bromo-5-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoate?
methyl 2-bromo-5-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoate has a molecular weight of 467.39 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 55923990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).