4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride

C13H19BrClFN2O3S — CID 120709577

IUPAC4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
SMILESCOc1cc(Br)c(F)cc1S(=O)(=O)NCCC1CCNC1.Cl
InChIInChI=1S/C13H18BrFN2O3S.ClH/c1-20-12-6-10(14)11(15)7-13(12)21(18,19)17-5-3-9-2-4-16-8-9;/h6-7,9,16-17H,2-5,8H2,1H3;1H
InChIKeyNDSPDWHHHVXEKW-UHFFFAOYSA-N
MW417.73 g/mol
LogP2.30
Rot. Bonds6

About 4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride

4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride (PubChem CID 120709577) has the molecular formula C13H19BrClFN2O3S and a molecular weight of 417.73 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
PubChem CID120709577
Molecular FormulaC13H19BrClFN2O3S
Molecular Weight417.73 g/mol
Exact Mass416.00
IUPAC Name4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
SMILESCOc1cc(Br)c(F)cc1S(=O)(=O)NCCC1CCNC1.Cl
InChIInChI=1S/C13H18BrFN2O3S.ClH/c1-20-12-6-10(14)11(15)7-13(12)21(18,19)17-5-3-9-2-4-16-8-9;/h6-7,9,16-17H,2-5,8H2,1H3;1H
InChIKeyNDSPDWHHHVXEKW-UHFFFAOYSA-N
XLogP2.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.73
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63624523
4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977366
2-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977191
3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977436
2,4-difluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977027
2-bromo-4-fluoro-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
CID 98572226
2-bromo-4-methoxy-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 120710016
4-bromo-5-fluoro-N-(3-fluoropropyl)-2-methoxybenzenesulfonamide
CID 75451292
N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide
CID 120706820
4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707894
5-bromo-2-methyl-N-(2-pyrrolidin-3-ylethyl)thiophene-3-sulfonamide;hydrochloride
CID 119976925
4-bromo-5-fluoro-2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721894

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride (CID 120709577) is 4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride is COc1cc(Br)c(F)cc1S(=O)(=O)NCCC1CCNC1.Cl.
What is the InChIKey of 4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride?
The InChIKey is NDSPDWHHHVXEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O3S.ClH/c1-20-12-6-10(14)11(15)7-13(12)21(18,19)17-5-3-9-2-4-16-8-9;/h6-7,9,16-17H,2-5,8H2,1H3;1H.
What are the key properties of 4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride?
4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride has a molecular weight of 417.73 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120709577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).