1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethylsulfonylphenyl)piperidine-3-carboxamide

C21H23N3O5S2 — CID 55613127

IUPAC1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethylsulfonylphenyl)piperidine-3-carboxamide
SMILESCCS(=O)(=O)c1ccccc1NC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C21H23N3O5S2/c1-2-30(26,27)19-12-6-4-10-17(19)22-21(25)15-8-7-13-24(14-15)20-16-9-3-5-11-18(16)31(28,29)23-20/h3-6,9-12,15H,2,7-8,13-14H2,1H3,(H,22,25)
InChIKeyVWMLTMHYDOENHX-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.28
Rot. Bonds4

About 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethylsulfonylphenyl)piperidine-3-carboxamide

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethylsulfonylphenyl)piperidine-3-carboxamide (PubChem CID 55613127) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethylsulfonylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethylsulfonylphenyl)piperidine-3-carboxamide
PubChem CID55613127
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethylsulfonylphenyl)piperidine-3-carboxamide
SMILESCCS(=O)(=O)c1ccccc1NC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C21H23N3O5S2/c1-2-30(26,27)19-12-6-4-10-17(19)22-21(25)15-8-7-13-24(14-15)20-16-9-3-5-11-18(16)31(28,29)23-20/h3-6,9-12,15H,2,7-8,13-14H2,1H3,(H,22,25)
InChIKeyVWMLTMHYDOENHX-UHFFFAOYSA-N
XLogP2.28
TPSA112.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 46610054
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(methoxymethyl)phenyl]piperidine-3-carboxamide
CID 55715117
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide
CID 8897495
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 26003104
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide
CID 41409741
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide
CID 26157695
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 43013826
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 43033285
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 8646503
N-(4-chloro-2-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 43033293
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 55405268
(3S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 8850280

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethylsulfonylphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethylsulfonylphenyl)piperidine-3-carboxamide (CID 55613127) is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethylsulfonylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethylsulfonylphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethylsulfonylphenyl)piperidine-3-carboxamide is CCS(=O)(=O)c1ccccc1NC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethylsulfonylphenyl)piperidine-3-carboxamide?
The InChIKey is VWMLTMHYDOENHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-2-30(26,27)19-12-6-4-10-17(19)22-21(25)15-8-7-13-24(14-15)20-16-9-3-5-11-18(16)31(28,29)23-20/h3-6,9-12,15H,2,7-8,13-14H2,1H3,(H,22,25).
What are the key properties of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethylsulfonylphenyl)piperidine-3-carboxamide?
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethylsulfonylphenyl)piperidine-3-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethylsulfonylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 55613127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).