N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide

C22H24N2O3S — CID 98747676

IUPACN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
SMILESCCN1c2ccc(C(=O)N[C@H]3C[C@H]4CC[C@H]3C4)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C22H24N2O3S/c1-2-24-20-10-9-16(22(25)23-19-12-14-7-8-15(19)11-14)13-18(20)17-5-3-4-6-21(17)28(24,26)27/h3-6,9-10,13-15,19H,2,7-8,11-12H2,1H3,(H,23,25)/t14-,15-,19-/m0/s1
InChIKeyOOPLRQJNQNNOHU-DOXZYTNZSA-N
MW396.51 g/mol
LogP3.80
Rot. Bonds3

About N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide (PubChem CID 98747676) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
PubChem CID98747676
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
SMILESCCN1c2ccc(C(=O)N[C@H]3C[C@H]4CC[C@H]3C4)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C22H24N2O3S/c1-2-24-20-10-9-16(22(25)23-19-12-14-7-8-15(19)11-14)13-18(20)17-5-3-4-6-21(17)28(24,26)27/h3-6,9-10,13-15,19H,2,7-8,11-12H2,1H3,(H,23,25)/t14-,15-,19-/m0/s1
InChIKeyOOPLRQJNQNNOHU-DOXZYTNZSA-N
XLogP3.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide with MolForge

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Related Compounds

N-(2-bicyclo[2.2.1]heptanyl)-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814632
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 98668170
N-(2-bicyclo[2.2.1]heptanyl)-2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 43882903
N-(2,4-dimethylpentan-3-yl)-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814633
6-ethyl-N-(2-methylphenyl)-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814575
N-(2-bicyclo[2.2.1]heptanyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2947228
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 23328189
N-(3-acetylphenyl)-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 46368488
N-(3,4-dimethylphenyl)-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814649
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 1338021
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 6980977
ethyl 4-[(6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carbonyl)amino]benzoate
CID 50814743

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide?
The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide (CID 98747676) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide?
The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide is CCN1c2ccc(C(=O)N[C@H]3C[C@H]4CC[C@H]3C4)cc2-c2ccccc2S1(=O)=O.
What is the InChIKey of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide?
The InChIKey is OOPLRQJNQNNOHU-DOXZYTNZSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-2-24-20-10-9-16(22(25)23-19-12-14-7-8-15(19)11-14)13-18(20)17-5-3-4-6-21(17)28(24,26)27/h3-6,9-10,13-15,19H,2,7-8,11-12H2,1H3,(H,23,25)/t14-,15-,19-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide?
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide has a molecular weight of 396.51 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide is sourced from PubChem (CID 98747676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).