3,5-difluoro-N-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]aniline

C15H16F2N2O3S — CID 71998042

IUPAC3,5-difluoro-N-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]aniline
SMILESO=S(=O)(c1ccc(CNc2cc(F)cc(F)c2)o1)N1CCCC1
InChIInChI=1S/C15H16F2N2O3S/c16-11-7-12(17)9-13(8-11)18-10-14-3-4-15(22-14)23(20,21)19-5-1-2-6-19/h3-4,7-9,18H,1-2,5-6,10H2
InChIKeyCBAPLLXFSHFJAE-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.95
Rot. Bonds5

About 3,5-difluoro-N-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]aniline

3,5-difluoro-N-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]aniline (PubChem CID 71998042) has the molecular formula C15H16F2N2O3S and a molecular weight of 342.37 g/mol. Its IUPAC name is 3,5-difluoro-N-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]aniline.

Molecular Properties

Compound Name3,5-difluoro-N-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]aniline
PubChem CID71998042
Molecular FormulaC15H16F2N2O3S
Molecular Weight342.37 g/mol
Exact Mass342.08
IUPAC Name3,5-difluoro-N-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]aniline
SMILESO=S(=O)(c1ccc(CNc2cc(F)cc(F)c2)o1)N1CCCC1
InChIInChI=1S/C15H16F2N2O3S/c16-11-7-12(17)9-13(8-11)18-10-14-3-4-15(22-14)23(20,21)19-5-1-2-6-19/h3-4,7-9,18H,1-2,5-6,10H2
InChIKeyCBAPLLXFSHFJAE-UHFFFAOYSA-N
XLogP2.95
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-fluoro-5-methylanilino)methyl]-N-methylfuran-2-sulfonamide
CID 79055174
1-propan-2-yl-4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazine
CID 86993095
1-[5-[[(S)-ethylsulfinyl]methyl]furan-2-yl]sulfonylpyrrolidine
CID 97056140
N-[(3,5-dichlorophenyl)methyl]-N-methyl-1-(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methanamine
CID 55827224
(3-fluorophenyl)-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 78880568
(3S)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidin-3-ol
CID 111123221
N-ethyl-1-(4-fluorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]ethanamine
CID 55838430
5-methyl-3-[[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,2-oxazole
CID 47038783
(2S)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910850
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(3,5-difluorophenyl)acetamide
CID 42067264
N-[[5-(4-propan-2-ylpiperidin-1-yl)sulfonylfuran-2-yl]methyl]ethanamine
CID 103504076
5-[(2-bromo-5-fluoroanilino)methyl]furan-2-sulfonamide
CID 107633329

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]aniline?
The IUPAC name of 3,5-difluoro-N-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]aniline (CID 71998042) is 3,5-difluoro-N-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]aniline.
What is the SMILES notation for 3,5-difluoro-N-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]aniline?
The canonical SMILES for 3,5-difluoro-N-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]aniline is O=S(=O)(c1ccc(CNc2cc(F)cc(F)c2)o1)N1CCCC1.
What is the InChIKey of 3,5-difluoro-N-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]aniline?
The InChIKey is CBAPLLXFSHFJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O3S/c16-11-7-12(17)9-13(8-11)18-10-14-3-4-15(22-14)23(20,21)19-5-1-2-6-19/h3-4,7-9,18H,1-2,5-6,10H2.
What are the key properties of 3,5-difluoro-N-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]aniline?
3,5-difluoro-N-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]aniline has a molecular weight of 342.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]aniline is sourced from PubChem (CID 71998042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).