4-(aminomethyl)-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide

C14H22FN3O2S — CID 106052902

IUPAC4-(aminomethyl)-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
SMILESCN1CCC(CNS(=O)(=O)c2ccc(CN)cc2F)CC1
InChIInChI=1S/C14H22FN3O2S/c1-18-6-4-11(5-7-18)10-17-21(19,20)14-3-2-12(9-16)8-13(14)15/h2-3,8,11,17H,4-7,9-10,16H2,1H3
InChIKeyAGAXFUHNEYGTRS-UHFFFAOYSA-N
MW315.41 g/mol
LogP0.90
Rot. Bonds5

About 4-(aminomethyl)-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide

4-(aminomethyl)-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide (PubChem CID 106052902) has the molecular formula C14H22FN3O2S and a molecular weight of 315.41 g/mol. Its IUPAC name is 4-(aminomethyl)-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
PubChem CID106052902
Molecular FormulaC14H22FN3O2S
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC Name4-(aminomethyl)-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
SMILESCN1CCC(CNS(=O)(=O)c2ccc(CN)cc2F)CC1
InChIInChI=1S/C14H22FN3O2S/c1-18-6-4-11(5-7-18)10-17-21(19,20)14-3-2-12(9-16)8-13(14)15/h2-3,8,11,17H,4-7,9-10,16H2,1H3
InChIKeyAGAXFUHNEYGTRS-UHFFFAOYSA-N
XLogP0.90
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid
CID 79177473
N-(cyclopropylmethyl)-4-(ethylaminomethyl)-2-fluorobenzenesulfonamide
CID 79190650
5-(aminomethyl)-2-methyl-N-[(1-methylpiperidin-4-yl)methyl]furan-3-sulfonamide
CID 106052876
5-(aminomethyl)-N-(cyclohexylmethyl)-3-fluoro-2-methylbenzenesulfonamide
CID 106027797
4-(aminomethyl)-N-(cyclohexylmethyl)-2-methylbenzenesulfonamide
CID 106996679
4-(aminomethyl)-N-cyclopropyl-2-fluorobenzenesulfonamide
CID 79190542
5-amino-2-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60855213
4-(aminomethyl)-N-(1,2-dimethylpiperidin-4-yl)-2-fluorobenzenesulfonamide
CID 106074086
2-methoxy-4,5-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887463
4-(aminomethyl)-N-(2,3-dimethylcyclopentyl)-2-fluorobenzenesulfonamide
CID 106069126
N-(cyclobutylmethyl)-4-[(cyclopropylamino)methyl]-2-fluorobenzenesulfonamide
CID 106024371
3-chloro-4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887439

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide (CID 106052902) is 4-(aminomethyl)-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide is CN1CCC(CNS(=O)(=O)c2ccc(CN)cc2F)CC1.
What is the InChIKey of 4-(aminomethyl)-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is AGAXFUHNEYGTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S/c1-18-6-4-11(5-7-18)10-17-21(19,20)14-3-2-12(9-16)8-13(14)15/h2-3,8,11,17H,4-7,9-10,16H2,1H3.
What are the key properties of 4-(aminomethyl)-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide?
4-(aminomethyl)-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide has a molecular weight of 315.41 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106052902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).