N-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide

C14H22FN3O4S2 — CID 119984443

IUPACN-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide
SMILESCC(N)C1CCCN(S(=O)(=O)c2ccc(NS(C)(=O)=O)c(F)c2)C1
InChIInChI=1S/C14H22FN3O4S2/c1-10(16)11-4-3-7-18(9-11)24(21,22)12-5-6-14(13(15)8-12)17-23(2,19)20/h5-6,8,10-11,17H,3-4,7,9,16H2,1-2H3
InChIKeyWIJZOVFEMPRURL-UHFFFAOYSA-N
MW379.48 g/mol
LogP0.95
Rot. Bonds5

About N-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide

N-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide (PubChem CID 119984443) has the molecular formula C14H22FN3O4S2 and a molecular weight of 379.48 g/mol. Its IUPAC name is N-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide
PubChem CID119984443
Molecular FormulaC14H22FN3O4S2
Molecular Weight379.48 g/mol
Exact Mass379.10
IUPAC NameN-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide
SMILESCC(N)C1CCCN(S(=O)(=O)c2ccc(NS(C)(=O)=O)c(F)c2)C1
InChIInChI=1S/C14H22FN3O4S2/c1-10(16)11-4-3-7-18(9-11)24(21,22)12-5-6-14(13(15)8-12)17-23(2,19)20/h5-6,8,10-11,17H,3-4,7,9,16H2,1-2H3
InChIKeyWIJZOVFEMPRURL-UHFFFAOYSA-N
XLogP0.95
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124553884
5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 129369876
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-3-yl]ethanamine;hydrochloride
CID 119984380
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 55257807
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984215
(1R)-1-[(3R)-1-(4-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124684747
(1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 129379188
1-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984263
1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984637
1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 86813045
1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984585
1-[1-(3-fluoro-4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974631

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide (CID 119984443) is N-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide is CC(N)C1CCCN(S(=O)(=O)c2ccc(NS(C)(=O)=O)c(F)c2)C1.
What is the InChIKey of N-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide?
The InChIKey is WIJZOVFEMPRURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O4S2/c1-10(16)11-4-3-7-18(9-11)24(21,22)12-5-6-14(13(15)8-12)17-23(2,19)20/h5-6,8,10-11,17H,3-4,7,9,16H2,1-2H3.
What are the key properties of N-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide?
N-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide has a molecular weight of 379.48 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 119984443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).