3-(aminomethyl)-4-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide

C13H19ClFN3O2S — CID 106025568

IUPAC3-(aminomethyl)-4-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2cc(F)c(Cl)c(CN)c2)CC1
InChIInChI=1S/C13H19ClFN3O2S/c1-18-4-2-10(3-5-18)17-21(19,20)11-6-9(8-16)13(14)12(15)7-11/h6-7,10,17H,2-5,8,16H2,1H3
InChIKeyBPUBTUVVUJUAAZ-UHFFFAOYSA-N
MW335.83 g/mol
LogP1.31
Rot. Bonds4

About 3-(aminomethyl)-4-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide

3-(aminomethyl)-4-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide (PubChem CID 106025568) has the molecular formula C13H19ClFN3O2S and a molecular weight of 335.83 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide
PubChem CID106025568
Molecular FormulaC13H19ClFN3O2S
Molecular Weight335.83 g/mol
Exact Mass335.09
IUPAC Name3-(aminomethyl)-4-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2cc(F)c(Cl)c(CN)c2)CC1
InChIInChI=1S/C13H19ClFN3O2S/c1-18-4-2-10(3-5-18)17-21(19,20)11-6-9(8-16)13(14)12(15)7-11/h6-7,10,17H,2-5,8,16H2,1H3
InChIKeyBPUBTUVVUJUAAZ-UHFFFAOYSA-N
XLogP1.31
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-4-chloro-N-cyclohexyl-5-fluorobenzenesulfonamide
CID 81456909
3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methoxycyclopentyl)benzenesulfonamide
CID 106093102
4-chloro-N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluorobenzenesulfonamide
CID 81457354
3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide
CID 81457460
3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 106032224
3-amino-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 55204348
[2-chloro-3-fluoro-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 81457801
3-(aminomethyl)-4-chloro-N-(2,2-difluoroethyl)-5-fluorobenzenesulfonamide
CID 115409156
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-fluoroethyl)benzenesulfonamide
CID 114267220
3-(aminomethyl)-4-chloro-5-fluoro-N-[(2-methylcyclopentyl)methyl]benzenesulfonamide
CID 106088390
1-(2-aminoethyl)-N-(1-methylpiperidin-4-yl)pyrazole-4-sulfonamide
CID 106025089
[2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-3-fluorophenyl]methanamine
CID 104969252

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide (CID 106025568) is 3-(aminomethyl)-4-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide is CN1CCC(NS(=O)(=O)c2cc(F)c(Cl)c(CN)c2)CC1.
What is the InChIKey of 3-(aminomethyl)-4-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is BPUBTUVVUJUAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3O2S/c1-18-4-2-10(3-5-18)17-21(19,20)11-6-9(8-16)13(14)12(15)7-11/h6-7,10,17H,2-5,8,16H2,1H3.
What are the key properties of 3-(aminomethyl)-4-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
3-(aminomethyl)-4-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 335.83 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 106025568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).