3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride

C14H22BrClN2O3S — CID 119977238

IUPAC3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)NCCC2CCNC2)cc1Br.Cl
InChIInChI=1S/C14H21BrN2O3S.ClH/c1-2-20-14-4-3-12(9-13(14)15)21(18,19)17-8-6-11-5-7-16-10-11;/h3-4,9,11,16-17H,2,5-8,10H2,1H3;1H
InChIKeyPHIKOXUHCVYBQF-UHFFFAOYSA-N
MW413.77 g/mol
LogP2.55
Rot. Bonds7

About 3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride

3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride (PubChem CID 119977238) has the molecular formula C14H22BrClN2O3S and a molecular weight of 413.77 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
PubChem CID119977238
Molecular FormulaC14H22BrClN2O3S
Molecular Weight413.77 g/mol
Exact Mass412.02
IUPAC Name3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)NCCC2CCNC2)cc1Br.Cl
InChIInChI=1S/C14H21BrN2O3S.ClH/c1-2-20-14-4-3-12(9-13(14)15)21(18,19)17-8-6-11-5-7-16-10-11;/h3-4,9,11,16-17H,2,5-8,10H2,1H3;1H
InChIKeyPHIKOXUHCVYBQF-UHFFFAOYSA-N
XLogP2.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.77
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977366
4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
CID 98571467
3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977436
3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119967107
3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119976896
3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964398
3-ethylsulfonyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977092
4-chloro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119976932
4-(2-methylbutan-2-yl)-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977232
3-bromo-4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 119973197
2-methyl-1,3-dioxo-N-(2-pyrrolidin-3-ylethyl)isoindole-5-sulfonamide;hydrochloride
CID 119977325
3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977230

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride (CID 119977238) is 3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride is CCOc1ccc(S(=O)(=O)NCCC2CCNC2)cc1Br.Cl.
What is the InChIKey of 3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride?
The InChIKey is PHIKOXUHCVYBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S.ClH/c1-2-20-14-4-3-12(9-13(14)15)21(18,19)17-8-6-11-5-7-16-10-11;/h3-4,9,11,16-17H,2,5-8,10H2,1H3;1H.
What are the key properties of 3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride?
3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride has a molecular weight of 413.77 g/mol, XLogP of 2.55, 7 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-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119977238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).