3-acetyl-4-bromo-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride

C12H16BrClN2O3S — CID 75449847

IUPAC3-acetyl-4-bromo-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
SMILESCC(=O)c1cc(S(=O)(=O)NC2CCNC2)ccc1Br.Cl
InChIInChI=1S/C12H15BrN2O3S.ClH/c1-8(16)11-6-10(2-3-12(11)13)19(17,18)15-9-4-5-14-7-9;/h2-3,6,9,14-15H,4-5,7H2,1H3;1H
InChIKeyWREREIYWVQMJAS-UHFFFAOYSA-N
MW383.70 g/mol
LogP1.71
Rot. Bonds4

About 3-acetyl-4-bromo-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride

3-acetyl-4-bromo-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride (PubChem CID 75449847) has the molecular formula C12H16BrClN2O3S and a molecular weight of 383.70 g/mol. Its IUPAC name is 3-acetyl-4-bromo-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-acetyl-4-bromo-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
PubChem CID75449847
Molecular FormulaC12H16BrClN2O3S
Molecular Weight383.70 g/mol
Exact Mass381.98
IUPAC Name3-acetyl-4-bromo-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
SMILESCC(=O)c1cc(S(=O)(=O)NC2CCNC2)ccc1Br.Cl
InChIInChI=1S/C12H15BrN2O3S.ClH/c1-8(16)11-6-10(2-3-12(11)13)19(17,18)15-9-4-5-14-7-9;/h2-3,6,9,14-15H,4-5,7H2,1H3;1H
InChIKeyWREREIYWVQMJAS-UHFFFAOYSA-N
XLogP1.71
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.70
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-bromo-4-(pyrrolidin-3-ylsulfamoyl)phenyl]acetamide
CID 120707655
4-bromo-3-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 103828887
4-bromo-3-methyl-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964198
1-acetyl-N-pyrrolidin-3-yl-2,3-dihydroindole-6-sulfonamide;hydrochloride
CID 119967228
4-bromo-3-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960505
3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119967107
N-[2-fluoro-5-(pyrrolidin-3-ylsulfamoyl)phenyl]acetamide
CID 119967297
3-acetyl-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964549
1-acetyl-N-pyrrolidin-3-yl-3,4-dihydro-2H-quinoline-7-sulfonamide;hydrochloride
CID 119966867
3-bromo-4-chloro-N-[(3R)-piperidin-3-yl]benzenesulfonamide
CID 106606906
2-bromo-5-(cyclopropylsulfamoyl)benzoate
CID 7128950
3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964398

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-bromo-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-acetyl-4-bromo-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride (CID 75449847) is 3-acetyl-4-bromo-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-acetyl-4-bromo-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-acetyl-4-bromo-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride is CC(=O)c1cc(S(=O)(=O)NC2CCNC2)ccc1Br.Cl.
What is the InChIKey of 3-acetyl-4-bromo-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
The InChIKey is WREREIYWVQMJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S.ClH/c1-8(16)11-6-10(2-3-12(11)13)19(17,18)15-9-4-5-14-7-9;/h2-3,6,9,14-15H,4-5,7H2,1H3;1H.
What are the key properties of 3-acetyl-4-bromo-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
3-acetyl-4-bromo-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride has a molecular weight of 383.70 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-bromo-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 75449847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).