2-fluoro-4-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide

C14H20FN3O3S — CID 124594714

IUPAC2-fluoro-4-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide
SMILESCNC[C@@H]1CCCN(C(=O)c2ccc(S(N)(=O)=O)c(F)c2)C1
InChIInChI=1S/C14H20FN3O3S/c1-17-8-10-3-2-6-18(9-10)14(19)11-4-5-13(12(15)7-11)22(16,20)21/h4-5,7,10,17H,2-3,6,8-9H2,1H3,(H2,16,20,21)/t10-/m0/s1
InChIKeyQDCRGWIWVUTKQC-JTQLQIEISA-N
MW329.40 g/mol
LogP0.54
Rot. Bonds4

About 2-fluoro-4-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide

2-fluoro-4-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 124594714) has the molecular formula C14H20FN3O3S and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-fluoro-4-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide
PubChem CID124594714
Molecular FormulaC14H20FN3O3S
Molecular Weight329.40 g/mol
Exact Mass329.12
IUPAC Name2-fluoro-4-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide
SMILESCNC[C@@H]1CCCN(C(=O)c2ccc(S(N)(=O)=O)c(F)c2)C1
InChIInChI=1S/C14H20FN3O3S/c1-17-8-10-3-2-6-18(9-10)14(19)11-4-5-13(12(15)7-11)22(16,20)21/h4-5,7,10,17H,2-3,6,8-9H2,1H3,(H2,16,20,21)/t10-/m0/s1
InChIKeyQDCRGWIWVUTKQC-JTQLQIEISA-N
XLogP0.54
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-[3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 119399044
(3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 107728705
[3-(methylaminomethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119398801
(4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397460
[3-(methylaminomethyl)piperidin-1-yl]-(2,4,6-trifluorophenyl)methanone;hydrochloride
CID 119396984
[4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124686378
[3-(methylaminomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 61205641
(3-hydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204151
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396993
1-[4-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]propan-1-one
CID 119397428
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204710
(3-bromo-4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398712

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-4-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide (CID 124594714) is 2-fluoro-4-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide is CNC[C@@H]1CCCN(C(=O)c2ccc(S(N)(=O)=O)c(F)c2)C1.
What is the InChIKey of 2-fluoro-4-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide?
The InChIKey is QDCRGWIWVUTKQC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20FN3O3S/c1-17-8-10-3-2-6-18(9-10)14(19)11-4-5-13(12(15)7-11)22(16,20)21/h4-5,7,10,17H,2-3,6,8-9H2,1H3,(H2,16,20,21)/t10-/m0/s1.
What are the key properties of 2-fluoro-4-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide?
2-fluoro-4-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 329.40 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 124594714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).