[4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)benzoate

C21H23BrN2O5S — CID 32974340

IUPAC[4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cc(C(=O)OCc2ccc(C(=O)N3CCCC3)cc2)ccc1Br
InChIInChI=1S/C21H23BrN2O5S/c1-23(2)30(27,28)19-13-17(9-10-18(19)22)21(26)29-14-15-5-7-16(8-6-15)20(25)24-11-3-4-12-24/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeySLOZUFKCXKYRHW-UHFFFAOYSA-N
MW495.40 g/mol
LogP3.29
Rot. Bonds6

About [4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)benzoate

[4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)benzoate (PubChem CID 32974340) has the molecular formula C21H23BrN2O5S and a molecular weight of 495.40 g/mol. Its IUPAC name is [4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
PubChem CID32974340
Molecular FormulaC21H23BrN2O5S
Molecular Weight495.40 g/mol
Exact Mass494.05
IUPAC Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cc(C(=O)OCc2ccc(C(=O)N3CCCC3)cc2)ccc1Br
InChIInChI=1S/C21H23BrN2O5S/c1-23(2)30(27,28)19-13-17(9-10-18(19)22)21(26)29-14-15-5-7-16(8-6-15)20(25)24-11-3-4-12-24/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeySLOZUFKCXKYRHW-UHFFFAOYSA-N
XLogP3.29
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)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-carbamoylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 26961474
4-bromo-3-(dimethylsulfamoyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 29333465
(3-methylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 40613741
2-bromo-N,N-dimethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 78769697
2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 7975289
[2-oxo-2-(propan-2-ylamino)ethyl] 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 7975269
(4-methylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973283
5-(azepane-1-carbonyl)-2-chloro-N,N-dimethylbenzenesulfonamide
CID 26500757
3-(dimethylsulfamoyl)-4,5-dimethyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 43043512
(4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973287
2-bromo-5-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65366751
5-(azocane-1-carbonyl)-2-bromobenzenesulfonyl chloride
CID 65372007

Frequently Asked Questions

What is the IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)benzoate (CID 32974340) is [4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cc(C(=O)OCc2ccc(C(=O)N3CCCC3)cc2)ccc1Br.
What is the InChIKey of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)benzoate?
The InChIKey is SLOZUFKCXKYRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O5S/c1-23(2)30(27,28)19-13-17(9-10-18(19)22)21(26)29-14-15-5-7-16(8-6-15)20(25)24-11-3-4-12-24/h5-10,13H,3-4,11-12,14H2,1-2H3.
What are the key properties of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)benzoate?
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)benzoate has a molecular weight of 495.40 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 32974340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).