3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline

C12H17FN2O4S — CID 103530315

IUPAC3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline
SMILESCOC1CN(S(=O)(=O)c2cc(N)ccc2F)CC1OC
InChIInChI=1S/C12H17FN2O4S/c1-18-10-6-15(7-11(10)19-2)20(16,17)12-5-8(14)3-4-9(12)13/h3-5,10-11H,6-7,14H2,1-2H3
InChIKeyBKIKBOOSJCJJCI-UHFFFAOYSA-N
MW304.34 g/mol
LogP0.44
Rot. Bonds4

About 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline

3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline (PubChem CID 103530315) has the molecular formula C12H17FN2O4S and a molecular weight of 304.34 g/mol. Its IUPAC name is 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline.

Molecular Properties

Compound Name3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline
PubChem CID103530315
Molecular FormulaC12H17FN2O4S
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline
SMILESCOC1CN(S(=O)(=O)c2cc(N)ccc2F)CC1OC
InChIInChI=1S/C12H17FN2O4S/c1-18-10-6-15(7-11(10)19-2)20(16,17)12-5-8(14)3-4-9(12)13/h3-5,10-11H,6-7,14H2,1-2H3
InChIKeyBKIKBOOSJCJJCI-UHFFFAOYSA-N
XLogP0.44
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline
CID 107343973
3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylaniline
CID 103530377
methyl 1-(5-amino-2-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 115533406
(3S,4R)-1-(5-amino-2-methoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 107213240
3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 103530363
[2-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluorophenyl]methanol
CID 103541161
[4-fluoro-3-(3-methoxy-4-methylpiperidin-1-yl)sulfonylphenyl]methanol
CID 102970770
2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol
CID 103530304
1-(2-fluoro-5-methylphenyl)sulfonylazetidin-3-ol
CID 63105517
[3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 103541562
5-amino-2-fluoro-N-(1-methyl-6-oxopiperidin-3-yl)benzenesulfonamide
CID 64654475
1-(2,5-difluorophenyl)sulfonyl-4-methylpyrrolidin-3-amine;hydrochloride
CID 120585592

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline?
The IUPAC name of 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline (CID 103530315) is 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline.
What is the SMILES notation for 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline?
The canonical SMILES for 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline is COC1CN(S(=O)(=O)c2cc(N)ccc2F)CC1OC.
What is the InChIKey of 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline?
The InChIKey is BKIKBOOSJCJJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S/c1-18-10-6-15(7-11(10)19-2)20(16,17)12-5-8(14)3-4-9(12)13/h3-5,10-11H,6-7,14H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline?
3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline has a molecular weight of 304.34 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline is sourced from PubChem (CID 103530315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).