3-[[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]methyl]-2-fluoroaniline

C14H21FN4O2S — CID 141137870

IUPAC3-[[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]methyl]-2-fluoroaniline
SMILESNc1cccc(CN2CCN(S(=O)(=O)N3CCC3)CC2)c1F
InChIInChI=1S/C14H21FN4O2S/c15-14-12(3-1-4-13(14)16)11-17-7-9-19(10-8-17)22(20,21)18-5-2-6-18/h1,3-4H,2,5-11,16H2
InChIKeyQTFBBZFBMCINAS-UHFFFAOYSA-N
MW328.41 g/mol
LogP0.48
Rot. Bonds4

About 3-[[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]methyl]-2-fluoroaniline

3-[[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]methyl]-2-fluoroaniline (PubChem CID 141137870) has the molecular formula C14H21FN4O2S and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-[[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]methyl]-2-fluoroaniline.

Molecular Properties

Compound Name3-[[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]methyl]-2-fluoroaniline
PubChem CID141137870
Molecular FormulaC14H21FN4O2S
Molecular Weight328.41 g/mol
Exact Mass328.14
IUPAC Name3-[[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]methyl]-2-fluoroaniline
SMILESNc1cccc(CN2CCN(S(=O)(=O)N3CCC3)CC2)c1F
InChIInChI=1S/C14H21FN4O2S/c15-14-12(3-1-4-13(14)16)11-17-7-9-19(10-8-17)22(20,21)18-5-2-6-18/h1,3-4H,2,5-11,16H2
InChIKeyQTFBBZFBMCINAS-UHFFFAOYSA-N
XLogP0.48
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine
CID 47023387
2-[4-[(3-amino-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107347588
4-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]sulfonylmorpholine
CID 39998547
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-fluoroaniline
CID 107347257
3-[(4,4-diethylpiperidin-1-yl)methyl]-2-fluoroaniline
CID 107347423
[2-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine
CID 107113381
2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 74238345
3-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-2-fluoroaniline
CID 107347330
4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole
CID 74230653
1-[(2,3-difluorophenyl)methyl]azetidine
CID 126989798
2-fluoro-3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline
CID 107347197
[2-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine
CID 107113059

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]methyl]-2-fluoroaniline?
The IUPAC name of 3-[[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]methyl]-2-fluoroaniline (CID 141137870) is 3-[[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]methyl]-2-fluoroaniline.
What is the SMILES notation for 3-[[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]methyl]-2-fluoroaniline?
The canonical SMILES for 3-[[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]methyl]-2-fluoroaniline is Nc1cccc(CN2CCN(S(=O)(=O)N3CCC3)CC2)c1F.
What is the InChIKey of 3-[[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]methyl]-2-fluoroaniline?
The InChIKey is QTFBBZFBMCINAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O2S/c15-14-12(3-1-4-13(14)16)11-17-7-9-19(10-8-17)22(20,21)18-5-2-6-18/h1,3-4H,2,5-11,16H2.
What are the key properties of 3-[[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]methyl]-2-fluoroaniline?
3-[[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]methyl]-2-fluoroaniline has a molecular weight of 328.41 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]methyl]-2-fluoroaniline is sourced from PubChem (CID 141137870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).