3-bromo-4-chloro-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide

C13H18BrClN2O2S — CID 106545497

IUPAC3-bromo-4-chloro-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc(Cl)c(Br)c1)N1CCCC1
InChIInChI=1S/C13H18BrClN2O2S/c1-10(17-6-2-3-7-17)9-16-20(18,19)11-4-5-13(15)12(14)8-11/h4-5,8,10,16H,2-3,6-7,9H2,1H3
InChIKeyAAQOWQLYAUHECG-UHFFFAOYSA-N
MW381.72 g/mol
LogP2.87
Rot. Bonds5

About 3-bromo-4-chloro-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide

3-bromo-4-chloro-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide (PubChem CID 106545497) has the molecular formula C13H18BrClN2O2S and a molecular weight of 381.72 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide
PubChem CID106545497
Molecular FormulaC13H18BrClN2O2S
Molecular Weight381.72 g/mol
Exact Mass380.00
IUPAC Name3-bromo-4-chloro-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc(Cl)c(Br)c1)N1CCCC1
InChIInChI=1S/C13H18BrClN2O2S/c1-10(17-6-2-3-7-17)9-16-20(18,19)11-4-5-13(15)12(14)8-11/h4-5,8,10,16H,2-3,6-7,9H2,1H3
InChIKeyAAQOWQLYAUHECG-UHFFFAOYSA-N
XLogP2.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.72
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-methoxy-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 112727228
3,4-dimethoxy-N-[(2S)-2-pyrrolidin-1-ylpropyl]benzenesulfonamide
CID 93157622
6-chloro-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-sulfonamide
CID 110301549
4-methoxy-3-methyl-N-(2-piperidin-1-ylpropyl)benzenesulfonamide
CID 112502382
3-bromo-4-chloro-N-(1-piperidin-1-ylpropan-2-yl)benzenesulfonamide
CID 106611588
4-chloro-N-(2-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 43074811
3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 106611329
N-(2-piperidin-1-ylpropyl)-4-propan-2-yloxybenzenesulfonamide
CID 112502420
3-bromo-4-chloro-N-propan-2-ylbenzenesulfonamide
CID 106545028
3-cyano-N-(2-piperidin-1-ylpropyl)benzenesulfonamide
CID 61060484
3-bromo-4-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 106611017
4-(2-piperidin-1-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 61009733

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide (CID 106545497) is 3-bromo-4-chloro-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide is CC(CNS(=O)(=O)c1ccc(Cl)c(Br)c1)N1CCCC1.
What is the InChIKey of 3-bromo-4-chloro-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The InChIKey is AAQOWQLYAUHECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O2S/c1-10(17-6-2-3-7-17)9-16-20(18,19)11-4-5-13(15)12(14)8-11/h4-5,8,10,16H,2-3,6-7,9H2,1H3.
What are the key properties of 3-bromo-4-chloro-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide?
3-bromo-4-chloro-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide has a molecular weight of 381.72 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 106545497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).