3-bromo-4-(dimethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide;hydrochloride

C13H19BrClN3O3S — CID 119454444

IUPAC3-bromo-4-(dimethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NC2CCNC2)cc1Br.Cl
InChIInChI=1S/C13H18BrN3O3S.ClH/c1-17(2)21(19,20)12-4-3-9(7-11(12)14)13(18)16-10-5-6-15-8-10;/h3-4,7,10,15H,5-6,8H2,1-2H3,(H,16,18);1H
InChIKeyVVJZTWTVFXGYKA-UHFFFAOYSA-N
MW412.74 g/mol
LogP1.21
Rot. Bonds4

About 3-bromo-4-(dimethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide;hydrochloride

3-bromo-4-(dimethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide;hydrochloride (PubChem CID 119454444) has the molecular formula C13H19BrClN3O3S and a molecular weight of 412.74 g/mol. Its IUPAC name is 3-bromo-4-(dimethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-4-(dimethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide;hydrochloride
PubChem CID119454444
Molecular FormulaC13H19BrClN3O3S
Molecular Weight412.74 g/mol
Exact Mass411.00
IUPAC Name3-bromo-4-(dimethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NC2CCNC2)cc1Br.Cl
InChIInChI=1S/C13H18BrN3O3S.ClH/c1-17(2)21(19,20)12-4-3-9(7-11(12)14)13(18)16-10-5-6-15-8-10;/h3-4,7,10,15H,5-6,8H2,1-2H3,(H,16,18);1H
InChIKeyVVJZTWTVFXGYKA-UHFFFAOYSA-N
XLogP1.21
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.74
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-methyl-N-pyrrolidin-3-ylbenzamide
CID 81472649
4-bromo-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453836
3-iodo-4-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119454037
4-acetyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119449499
3-chloro-4-iodo-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 103209637
N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 71645351
3-bromo-4-(dimethylsulfamoyl)-N-[3-(methylamino)propyl]benzamide
CID 119434371
3-bromo-4-fluoro-N-[(3R)-piperidin-3-yl]benzamide
CID 99849634
3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 107728777
N-(azepan-3-yl)-3-bromo-4-fluorobenzamide
CID 114020396
3-(diethylsulfamoyl)-4-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119389715
4-bromo-3-fluoro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119386400

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(dimethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The IUPAC name of 3-bromo-4-(dimethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide;hydrochloride (CID 119454444) is 3-bromo-4-(dimethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide;hydrochloride.
What is the SMILES notation for 3-bromo-4-(dimethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The canonical SMILES for 3-bromo-4-(dimethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide;hydrochloride is CN(C)S(=O)(=O)c1ccc(C(=O)NC2CCNC2)cc1Br.Cl.
What is the InChIKey of 3-bromo-4-(dimethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The InChIKey is VVJZTWTVFXGYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3S.ClH/c1-17(2)21(19,20)12-4-3-9(7-11(12)14)13(18)16-10-5-6-15-8-10;/h3-4,7,10,15H,5-6,8H2,1-2H3,(H,16,18);1H.
What are the key properties of 3-bromo-4-(dimethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide;hydrochloride?
3-bromo-4-(dimethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide;hydrochloride has a molecular weight of 412.74 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(dimethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide;hydrochloride is sourced from PubChem (CID 119454444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).