2-fluoro-4,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide

C12H17FN2O4S — CID 79686087

IUPAC2-fluoro-4,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1cc(F)c(S(=O)(=O)N[C@H]2CCNC2)cc1OC
InChIInChI=1S/C12H17FN2O4S/c1-18-10-5-9(13)12(6-11(10)19-2)20(16,17)15-8-3-4-14-7-8/h5-6,8,14-15H,3-4,7H2,1-2H3/t8-/m0/s1
InChIKeyIQALPTYLJSQSNY-QMMMGPOBSA-N
MW304.34 g/mol
LogP0.48
Rot. Bonds5

About 2-fluoro-4,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide

2-fluoro-4,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 79686087) has the molecular formula C12H17FN2O4S and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-fluoro-4,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
PubChem CID79686087
Molecular FormulaC12H17FN2O4S
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name2-fluoro-4,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1cc(F)c(S(=O)(=O)N[C@H]2CCNC2)cc1OC
InChIInChI=1S/C12H17FN2O4S/c1-18-10-5-9(13)12(6-11(10)19-2)20(16,17)15-8-3-4-14-7-8/h5-6,8,14-15H,3-4,7H2,1-2H3/t8-/m0/s1
InChIKeyIQALPTYLJSQSNY-QMMMGPOBSA-N
XLogP0.48
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685240
2,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686260
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluoro-4,5-dimethoxybenzenesulfonamide;hydrochloride
CID 119967957
3,4-dimethoxy-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62379889
2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982732
2,4-difluoro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79684830
5-chloro-4-methoxy-2-methyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 120707594
2-fluoro-4,5-dimethoxy-N-(1-propylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 134006741
5-bromo-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119967062
2,4-difluoro-5-methyl-N-piperidin-3-ylbenzenesulfonamide
CID 119964177
methyl 2-fluoro-6-(pyrrolidin-3-ylsulfamoyl)benzoate;hydrochloride
CID 119967312
4-methoxy-2-methyl-5-propan-2-yl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 120707629

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 2-fluoro-4,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide (CID 79686087) is 2-fluoro-4,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-4,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide is COc1cc(F)c(S(=O)(=O)N[C@H]2CCNC2)cc1OC.
What is the InChIKey of 2-fluoro-4,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is IQALPTYLJSQSNY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17FN2O4S/c1-18-10-5-9(13)12(6-11(10)19-2)20(16,17)15-8-3-4-14-7-8/h5-6,8,14-15H,3-4,7H2,1-2H3/t8-/m0/s1.
What are the key properties of 2-fluoro-4,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
2-fluoro-4,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 304.34 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 79686087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).