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

C21H22N2O3S — CID 98668170

IUPACN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
SMILESCN1c2ccc(C(=O)N[C@H]3C[C@H]4CC[C@H]3C4)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C21H22N2O3S/c1-23-19-9-8-15(21(24)22-18-11-13-6-7-14(18)10-13)12-17(19)16-4-2-3-5-20(16)27(23,25)26/h2-5,8-9,12-14,18H,6-7,10-11H2,1H3,(H,22,24)/t13-,14-,18-/m0/s1
InChIKeyIKVHRELURJGFAI-DEYYWGMASA-N
MW382.49 g/mol
LogP3.41
Rot. Bonds2

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

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide (PubChem CID 98668170) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
PubChem CID98668170
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
SMILESCN1c2ccc(C(=O)N[C@H]3C[C@H]4CC[C@H]3C4)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C21H22N2O3S/c1-23-19-9-8-15(21(24)22-18-11-13-6-7-14(18)10-13)12-17(19)16-4-2-3-5-20(16)27(23,25)26/h2-5,8-9,12-14,18H,6-7,10-11H2,1H3,(H,22,24)/t13-,14-,18-/m0/s1
InChIKeyIKVHRELURJGFAI-DEYYWGMASA-N
XLogP3.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-methyl-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-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 98747676
N-(2-bicyclo[2.2.1]heptanyl)-2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 43882903
N-(2-methoxyethyl)-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 99969655
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
6-methyl-N-(2-methylphenyl)-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 46368408
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 23328189
N-(2-bicyclo[2.2.1]heptanyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2947228
N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50944716
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dimethoxybenzamide
CID 11907103
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3,4-dimethoxybenzamide
CID 6952784

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide?
The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide (CID 98668170) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-methyl-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-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide?
The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide is CN1c2ccc(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-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide?
The InChIKey is IKVHRELURJGFAI-DEYYWGMASA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-23-19-9-8-15(21(24)22-18-11-13-6-7-14(18)10-13)12-17(19)16-4-2-3-5-20(16)27(23,25)26/h2-5,8-9,12-14,18H,6-7,10-11H2,1H3,(H,22,24)/t13-,14-,18-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide?
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 3.41, 2 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-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide is sourced from PubChem (CID 98668170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).