3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide

C12H17BrN2O3S — CID 119967107

IUPAC3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC2CCNC2)cc1Br
InChIInChI=1S/C12H17BrN2O3S/c1-2-18-12-4-3-10(7-11(12)13)19(16,17)15-9-5-6-14-8-9/h3-4,7,9,14-15H,2,5-6,8H2,1H3
InChIKeyOPJJTUPPWBKOMH-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.49
Rot. Bonds5

About 3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide

3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide (PubChem CID 119967107) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide
PubChem CID119967107
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC2CCNC2)cc1Br
InChIInChI=1S/C12H17BrN2O3S/c1-2-18-12-4-3-10(7-11(12)13)19(16,17)15-9-5-6-14-8-9/h3-4,7,9,14-15H,2,5-6,8H2,1H3
InChIKeyOPJJTUPPWBKOMH-UHFFFAOYSA-N
XLogP1.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964398
3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977238
3,4-dimethoxy-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62379889
4-bromo-3-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 103828887
3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685240
3-bromo-4-chloro-N-[(3R)-piperidin-3-yl]benzenesulfonamide
CID 106606906
N-[2-bromo-4-(pyrrolidin-3-ylsulfamoyl)phenyl]acetamide
CID 120707655
3-bromo-4-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 119965919
3-acetyl-4-bromo-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 75449847
1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine
CID 119961758
4-bromo-3-methyl-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964198
3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721735

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide?
The IUPAC name of 3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide (CID 119967107) is 3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide is CCOc1ccc(S(=O)(=O)NC2CCNC2)cc1Br.
What is the InChIKey of 3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide?
The InChIKey is OPJJTUPPWBKOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-2-18-12-4-3-10(7-11(12)13)19(16,17)15-9-5-6-14-8-9/h3-4,7,9,14-15H,2,5-6,8H2,1H3.
What are the key properties of 3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide?
3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide has a molecular weight of 349.25 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide is sourced from PubChem (CID 119967107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).