4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline

C12H17FN2O2S — CID 82844575

IUPAC4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
SMILESCC1CN(S(=O)(=O)c2ccc(N)c(F)c2)CC1C
InChIInChI=1S/C12H17FN2O2S/c1-8-6-15(7-9(8)2)18(16,17)10-3-4-12(14)11(13)5-10/h3-5,8-9H,6-7,14H2,1-2H3
InChIKeyHWEKMUSOPNLDRH-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.68
Rot. Bonds2

About 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline

4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline (PubChem CID 82844575) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline.

Molecular Properties

Compound Name4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
PubChem CID82844575
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
SMILESCC1CN(S(=O)(=O)c2ccc(N)c(F)c2)CC1C
InChIInChI=1S/C12H17FN2O2S/c1-8-6-15(7-9(8)2)18(16,17)10-3-4-12(14)11(13)5-10/h3-5,8-9H,6-7,14H2,1-2H3
InChIKeyHWEKMUSOPNLDRH-UHFFFAOYSA-N
XLogP1.68
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluoroaniline
CID 82844225
2-fluoro-4-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline
CID 82843726
[4-(4-amino-3-fluorophenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102931883
1-(3-amino-4-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677569
2-fluoro-4-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 82844541
4-(4-amino-3-fluorophenyl)sulfonylpiperazine-2,6-dione
CID 82843665
5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid
CID 79188553
1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 82846137
2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 82843705
2-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline
CID 82843883
1-(3,4-difluorophenyl)sulfonyl-3-methylpiperidin-4-amine
CID 79868603
2-[1-(4-amino-3-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796820

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline?
The IUPAC name of 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline (CID 82844575) is 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline.
What is the SMILES notation for 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline?
The canonical SMILES for 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline is CC1CN(S(=O)(=O)c2ccc(N)c(F)c2)CC1C.
What is the InChIKey of 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline?
The InChIKey is HWEKMUSOPNLDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-8-6-15(7-9(8)2)18(16,17)10-3-4-12(14)11(13)5-10/h3-5,8-9H,6-7,14H2,1-2H3.
What are the key properties of 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline?
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline has a molecular weight of 272.34 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline is sourced from PubChem (CID 82844575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).