2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide

C18H28FN3O3S — CID 119394799

IUPAC2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
SMILESCNCC1CCCN(C(=O)C(NS(=O)(=O)c2ccccc2F)C(C)C)C1
InChIInChI=1S/C18H28FN3O3S/c1-13(2)17(18(23)22-10-6-7-14(12-22)11-20-3)21-26(24,25)16-9-5-4-8-15(16)19/h4-5,8-9,13-14,17,20-21H,6-7,10-12H2,1-3H3
InChIKeyCNGWKZYQYGWETA-UHFFFAOYSA-N
MW385.51 g/mol
LogP1.59
Rot. Bonds7

About 2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide

2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 119394799) has the molecular formula C18H28FN3O3S and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID119394799
Molecular FormulaC18H28FN3O3S
Molecular Weight385.51 g/mol
Exact Mass385.18
IUPAC Name2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
SMILESCNCC1CCCN(C(=O)C(NS(=O)(=O)c2ccccc2F)C(C)C)C1
InChIInChI=1S/C18H28FN3O3S/c1-13(2)17(18(23)22-10-6-7-14(12-22)11-20-3)21-26(24,25)16-9-5-4-8-15(16)19/h4-5,8-9,13-14,17,20-21H,6-7,10-12H2,1-3H3
InChIKeyCNGWKZYQYGWETA-UHFFFAOYSA-N
XLogP1.59
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide with MolForge

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Related Compounds

2-fluoro-N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide;hydrochloride
CID 119539702
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 18108558
2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 90586856
2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 18108508
(2R)-4-(2-fluorophenyl)-2-methyl-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124687905
1-[2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 119166127
3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119396399
N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide
CID 119398584
2-methoxy-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119394766
1-[3-(methylaminomethyl)piperidin-1-yl]-2,2-diphenylethanone;hydrochloride
CID 119397483
N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]thiophene-2-carboxamide;hydrochloride
CID 119397586
2,6-difluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 90586881

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide (CID 119394799) is 2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide is CNCC1CCCN(C(=O)C(NS(=O)(=O)c2ccccc2F)C(C)C)C1.
What is the InChIKey of 2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is CNGWKZYQYGWETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O3S/c1-13(2)17(18(23)22-10-6-7-14(12-22)11-20-3)21-26(24,25)16-9-5-4-8-15(16)19/h4-5,8-9,13-14,17,20-21H,6-7,10-12H2,1-3H3.
What are the key properties of 2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide?
2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 385.51 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 119394799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).