N-(2-bicyclo[2.2.1]heptanyl)-2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide

C21H21ClN2O3S — CID 43882903

IUPACN-(2-bicyclo[2.2.1]heptanyl)-2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
SMILESO=C(CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)NC1CC2CCC1C2
InChIInChI=1S/C21H21ClN2O3S/c22-15-7-8-19-17(11-15)16-3-1-2-4-20(16)28(26,27)24(19)12-21(25)23-18-10-13-5-6-14(18)9-13/h1-4,7-8,11,13-14,18H,5-6,9-10,12H2,(H,23,25)
InChIKeyGULRXYISUXMDBB-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.82
Rot. Bonds3

About N-(2-bicyclo[2.2.1]heptanyl)-2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide

N-(2-bicyclo[2.2.1]heptanyl)-2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide (PubChem CID 43882903) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
PubChem CID43882903
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
SMILESO=C(CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)NC1CC2CCC1C2
InChIInChI=1S/C21H21ClN2O3S/c22-15-7-8-19-17(11-15)16-3-1-2-4-20(16)28(26,27)24(19)12-21(25)23-18-10-13-5-6-14(18)9-13/h1-4,7-8,11,13-14,18H,5-6,9-10,12H2,(H,23,25)
InChIKeyGULRXYISUXMDBB-UHFFFAOYSA-N
XLogP3.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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)-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-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 98668170
N-cyclopropyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591725
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 28591795
N-(4-chloro-2-methylphenyl)-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591715
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-cyclohexylacetamide
CID 17200925
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 28591800
methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate
CID 28592053
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 28592043

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide (CID 43882903) is N-(2-bicyclo[2.2.1]heptanyl)-2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide is O=C(CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)NC1CC2CCC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The InChIKey is GULRXYISUXMDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c22-15-7-8-19-17(11-15)16-3-1-2-4-20(16)28(26,27)24(19)12-21(25)23-18-10-13-5-6-14(18)9-13/h1-4,7-8,11,13-14,18H,5-6,9-10,12H2,(H,23,25).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
N-(2-bicyclo[2.2.1]heptanyl)-2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide has a molecular weight of 416.93 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide is sourced from PubChem (CID 43882903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).