3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline

C12H16F2N2O4S — CID 107343973

IUPAC3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline
SMILESCOC1CN(S(=O)(=O)c2ccc(F)c(N)c2F)CC1OC
InChIInChI=1S/C12H16F2N2O4S/c1-19-8-5-16(6-9(8)20-2)21(17,18)10-4-3-7(13)12(15)11(10)14/h3-4,8-9H,5-6,15H2,1-2H3
InChIKeySVKZAEZZGTWOQC-UHFFFAOYSA-N
MW322.33 g/mol
LogP0.58
Rot. Bonds4

About 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline

3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline (PubChem CID 107343973) has the molecular formula C12H16F2N2O4S and a molecular weight of 322.33 g/mol. Its IUPAC name is 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline.

Molecular Properties

Compound Name3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline
PubChem CID107343973
Molecular FormulaC12H16F2N2O4S
Molecular Weight322.33 g/mol
Exact Mass322.08
IUPAC Name3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline
SMILESCOC1CN(S(=O)(=O)c2ccc(F)c(N)c2F)CC1OC
InChIInChI=1S/C12H16F2N2O4S/c1-19-8-5-16(6-9(8)20-2)21(17,18)10-4-3-7(13)12(15)11(10)14/h3-4,8-9H,5-6,15H2,1-2H3
InChIKeySVKZAEZZGTWOQC-UHFFFAOYSA-N
XLogP0.58
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline
CID 103530315
3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline
CID 107343588
2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 107342987
3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylaniline
CID 103530377
4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one
CID 107343955
2,6-difluoro-3-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline
CID 107343465
1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylpiperidin-4-ol
CID 107343719
3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 103530363
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline
CID 107343760
[3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 103541562
2,6-difluoro-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 107343317
[2-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluorophenyl]methanol
CID 103541161

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline?
The IUPAC name of 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline (CID 107343973) is 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline.
What is the SMILES notation for 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline?
The canonical SMILES for 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline is COC1CN(S(=O)(=O)c2ccc(F)c(N)c2F)CC1OC.
What is the InChIKey of 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline?
The InChIKey is SVKZAEZZGTWOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O4S/c1-19-8-5-16(6-9(8)20-2)21(17,18)10-4-3-7(13)12(15)11(10)14/h3-4,8-9H,5-6,15H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline?
3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline has a molecular weight of 322.33 g/mol, XLogP of 0.58, 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-2,6-difluoroaniline is sourced from PubChem (CID 107343973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).