3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-fluorobenzenesulfonamide

C14H22FN3O2S — CID 107162958

IUPAC3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCN1CCC(C)(CNS(=O)(=O)c2ccc(F)c(N)c2)CC1
InChIInChI=1S/C14H22FN3O2S/c1-14(5-7-18(2)8-6-14)10-17-21(19,20)11-3-4-12(15)13(16)9-11/h3-4,9,17H,5-8,10,16H2,1-2H3
InChIKeyACFOQXIIHYBTOF-UHFFFAOYSA-N
MW315.41 g/mol
LogP1.42
Rot. Bonds4

About 3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-fluorobenzenesulfonamide

3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-fluorobenzenesulfonamide (PubChem CID 107162958) has the molecular formula C14H22FN3O2S and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-fluorobenzenesulfonamide
PubChem CID107162958
Molecular FormulaC14H22FN3O2S
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC Name3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCN1CCC(C)(CNS(=O)(=O)c2ccc(F)c(N)c2)CC1
InChIInChI=1S/C14H22FN3O2S/c1-14(5-7-18(2)8-6-14)10-17-21(19,20)11-3-4-12(15)13(16)9-11/h3-4,9,17H,5-8,10,16H2,1-2H3
InChIKeyACFOQXIIHYBTOF-UHFFFAOYSA-N
XLogP1.42
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-fluoro-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 65103398
3-amino-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 54927593
3-amino-4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
CID 114755713
1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine
CID 107162990
3-amino-4-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenesulfonamide
CID 107163046
6-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]pyridine-3-sulfonamide
CID 107163440
4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide
CID 114099078
4-fluoro-3-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 120719852
3-amino-4-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65104000
3-amino-4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 61126580
N-[(1-aminocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide
CID 43598226
2-fluoro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline
CID 63605235

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-fluorobenzenesulfonamide (CID 107162958) is 3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-fluorobenzenesulfonamide is CN1CCC(C)(CNS(=O)(=O)c2ccc(F)c(N)c2)CC1.
What is the InChIKey of 3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-fluorobenzenesulfonamide?
The InChIKey is ACFOQXIIHYBTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S/c1-14(5-7-18(2)8-6-14)10-17-21(19,20)11-3-4-12(15)13(16)9-11/h3-4,9,17H,5-8,10,16H2,1-2H3.
What are the key properties of 3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-fluorobenzenesulfonamide?
3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-fluorobenzenesulfonamide has a molecular weight of 315.41 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 107162958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).