methyl 2-bromo-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoate

C18H18BrFN2O4S — CID 55920968

IUPACmethyl 2-bromo-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(N3CCCC3)c(F)c2)ccc1Br
InChIInChI=1S/C18H18BrFN2O4S/c1-26-18(23)14-11-13(5-6-15(14)19)27(24,25)21-12-4-7-17(16(20)10-12)22-8-2-3-9-22/h4-7,10-11,21H,2-3,8-9H2,1H3
InChIKeyXPUKDWRKQFIDFR-UHFFFAOYSA-N
MW457.32 g/mol
LogP3.78
Rot. Bonds5

About methyl 2-bromo-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoate

methyl 2-bromo-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoate (PubChem CID 55920968) has the molecular formula C18H18BrFN2O4S and a molecular weight of 457.32 g/mol. Its IUPAC name is methyl 2-bromo-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoate
PubChem CID55920968
Molecular FormulaC18H18BrFN2O4S
Molecular Weight457.32 g/mol
Exact Mass456.02
IUPAC Namemethyl 2-bromo-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(N3CCCC3)c(F)c2)ccc1Br
InChIInChI=1S/C18H18BrFN2O4S/c1-26-18(23)14-11-13(5-6-15(14)19)27(24,25)21-12-4-7-17(16(20)10-12)22-8-2-3-9-22/h4-7,10-11,21H,2-3,8-9H2,1H3
InChIKeyXPUKDWRKQFIDFR-UHFFFAOYSA-N
XLogP3.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate
CID 55925238
methyl 2-bromo-5-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoate
CID 55923990
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
CID 55946324
methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate
CID 47066316
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1H-pyrazole-4-sulfonamide
CID 60933682
methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate
CID 59706417
methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 7803480
methyl N-(3-fluoro-4-piperidin-1-ylphenyl)carbamate
CID 90707355
methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate
CID 47131741
methyl 2-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylanilino]-2-oxoacetate
CID 5113515
2-bromo-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 17091799
4-[(4-ethoxyphenyl)sulfonylamino]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)benzamide
CID 55945183

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoate?
The IUPAC name of methyl 2-bromo-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoate (CID 55920968) is methyl 2-bromo-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-bromo-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-bromo-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoate is COC(=O)c1cc(S(=O)(=O)Nc2ccc(N3CCCC3)c(F)c2)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoate?
The InChIKey is XPUKDWRKQFIDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O4S/c1-26-18(23)14-11-13(5-6-15(14)19)27(24,25)21-12-4-7-17(16(20)10-12)22-8-2-3-9-22/h4-7,10-11,21H,2-3,8-9H2,1H3.
What are the key properties of methyl 2-bromo-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoate?
methyl 2-bromo-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoate has a molecular weight of 457.32 g/mol, XLogP of 3.78, 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-[(3-fluoro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 55920968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).