N-[1-(2-aminoethyl)piperidin-4-yl]-2,5-difluorobenzenesulfonamide

C13H19F2N3O2S — CID 63632016

IUPACN-[1-(2-aminoethyl)piperidin-4-yl]-2,5-difluorobenzenesulfonamide
SMILESNCCN1CCC(NS(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C13H19F2N3O2S/c14-10-1-2-12(15)13(9-10)21(19,20)17-11-3-6-18(7-4-11)8-5-16/h1-2,9,11,17H,3-8,16H2
InChIKeyVSPUHYAPDAVIOK-UHFFFAOYSA-N
MW319.38 g/mol
LogP0.67
Rot. Bonds5

About N-[1-(2-aminoethyl)piperidin-4-yl]-2,5-difluorobenzenesulfonamide

N-[1-(2-aminoethyl)piperidin-4-yl]-2,5-difluorobenzenesulfonamide (PubChem CID 63632016) has the molecular formula C13H19F2N3O2S and a molecular weight of 319.38 g/mol. Its IUPAC name is N-[1-(2-aminoethyl)piperidin-4-yl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2-aminoethyl)piperidin-4-yl]-2,5-difluorobenzenesulfonamide
PubChem CID63632016
Molecular FormulaC13H19F2N3O2S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC NameN-[1-(2-aminoethyl)piperidin-4-yl]-2,5-difluorobenzenesulfonamide
SMILESNCCN1CCC(NS(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C13H19F2N3O2S/c14-10-1-2-12(15)13(9-10)21(19,20)17-11-3-6-18(7-4-11)8-5-16/h1-2,9,11,17H,3-8,16H2
InChIKeyVSPUHYAPDAVIOK-UHFFFAOYSA-N
XLogP0.67
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-difluoro-N-[1-(3-methylbutanoyl)piperidin-4-yl]benzenesulfonamide
CID 52767566
N-[4-(ethylamino)cyclohexyl]-2,5-difluorobenzenesulfonamide
CID 43653555
N-(1-acetylpiperidin-4-yl)-2,4-difluorobenzenesulfonamide
CID 18141486
2,5-difluoro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723761
N-(1,1-dioxothiolan-3-yl)-2,5-difluorobenzenesulfonamide
CID 110757609
3,4-difluoro-N-(1-propylpiperidin-4-yl)benzenesulfonamide
CID 22772626
2-(aminomethyl)-N-(1-cyclopropylpyrrolidin-3-yl)-5-fluorobenzenesulfonamide
CID 102920675
2-amino-4-chloro-N-(1-ethylpiperidin-4-yl)benzenesulfonamide
CID 61125265
2-fluoro-4,5-dimethoxy-N-(1-propylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 134006741
1-(2-aminoethyl)-N-(3-fluorophenyl)piperidin-4-amine
CID 117027556
2,5-difluoro-N-(5-methylpiperidin-3-yl)benzenesulfonamide
CID 107585302
5-chloro-N-cyclopentyl-2-fluorobenzenesulfonamide
CID 110759330

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-aminoethyl)piperidin-4-yl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[1-(2-aminoethyl)piperidin-4-yl]-2,5-difluorobenzenesulfonamide (CID 63632016) is N-[1-(2-aminoethyl)piperidin-4-yl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[1-(2-aminoethyl)piperidin-4-yl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[1-(2-aminoethyl)piperidin-4-yl]-2,5-difluorobenzenesulfonamide is NCCN1CCC(NS(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of N-[1-(2-aminoethyl)piperidin-4-yl]-2,5-difluorobenzenesulfonamide?
The InChIKey is VSPUHYAPDAVIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2S/c14-10-1-2-12(15)13(9-10)21(19,20)17-11-3-6-18(7-4-11)8-5-16/h1-2,9,11,17H,3-8,16H2.
What are the key properties of N-[1-(2-aminoethyl)piperidin-4-yl]-2,5-difluorobenzenesulfonamide?
N-[1-(2-aminoethyl)piperidin-4-yl]-2,5-difluorobenzenesulfonamide has a molecular weight of 319.38 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-aminoethyl)piperidin-4-yl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 63632016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).