N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide

C16H23FN4O5S2 — CID 122243957

IUPACN-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCN1c2ccc(F)cc2N(CCNC(=O)C2CCN(S(C)(=O)=O)CC2)S1(=O)=O
InChIInChI=1S/C16H23FN4O5S2/c1-19-14-4-3-13(17)11-15(14)21(28(19,25)26)10-7-18-16(22)12-5-8-20(9-6-12)27(2,23)24/h3-4,11-12H,5-10H2,1-2H3,(H,18,22)
InChIKeyJYIKKERQYDBDML-UHFFFAOYSA-N
MW434.52 g/mol
LogP0.11
Rot. Bonds5

About N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 122243957) has the molecular formula C16H23FN4O5S2 and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID122243957
Molecular FormulaC16H23FN4O5S2
Molecular Weight434.52 g/mol
Exact Mass434.11
IUPAC NameN-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCN1c2ccc(F)cc2N(CCNC(=O)C2CCN(S(C)(=O)=O)CC2)S1(=O)=O
InChIInChI=1S/C16H23FN4O5S2/c1-19-14-4-3-13(17)11-15(14)21(28(19,25)26)10-7-18-16(22)12-5-8-20(9-6-12)27(2,23)24/h3-4,11-12H,5-10H2,1-2H3,(H,18,22)
InChIKeyJYIKKERQYDBDML-UHFFFAOYSA-N
XLogP0.11
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 3236011
N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 122243960
N-[2-(azepan-1-yl)ethyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55613661
N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 34967946
N-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 6941835
(6-fluoro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 110636555
N-[3-(2,3-dihydroindol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 38464944
N-[3-(4-methylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 53278198
N-(3-aminobutyl)-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 119499390
1-methylsulfonyl-N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]piperidine-4-carboxamide
CID 121169759
1-methylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)piperidine-4-carboxamide
CID 3653413
1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)piperidine-4-carboxamide
CID 19332404

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 122243957) is N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide is CN1c2ccc(F)cc2N(CCNC(=O)C2CCN(S(C)(=O)=O)CC2)S1(=O)=O.
What is the InChIKey of N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is JYIKKERQYDBDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O5S2/c1-19-14-4-3-13(17)11-15(14)21(28(19,25)26)10-7-18-16(22)12-5-8-20(9-6-12)27(2,23)24/h3-4,11-12H,5-10H2,1-2H3,(H,18,22).
What are the key properties of N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 122243957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).