N-benzo[e][1,3]benzothiazol-2-yl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

C21H22N2O3S2 — CID 8015565

IUPACN-benzo[e][1,3]benzothiazol-2-yl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)Nc1nc3c(ccc4ccccc43)s1)C(=O)C2
InChIInChI=1S/C21H22N2O3S2/c1-20(2)14-9-10-21(20,17(24)11-14)12-28(25,26)23-19-22-18-15-6-4-3-5-13(15)7-8-16(18)27-19/h3-8,14H,9-12H2,1-2H3,(H,22,23)/t14-,21-/m1/s1
InChIKeyOWGIJMJQUYPHQF-SPLOXXLWSA-N
MW414.55 g/mol
LogP4.59
Rot. Bonds4

About N-benzo[e][1,3]benzothiazol-2-yl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

N-benzo[e][1,3]benzothiazol-2-yl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (PubChem CID 8015565) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-benzo[e][1,3]benzothiazol-2-yl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzo[e][1,3]benzothiazol-2-yl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
PubChem CID8015565
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC NameN-benzo[e][1,3]benzothiazol-2-yl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)Nc1nc3c(ccc4ccccc43)s1)C(=O)C2
InChIInChI=1S/C21H22N2O3S2/c1-20(2)14-9-10-21(20,17(24)11-14)12-28(25,26)23-19-22-18-15-6-4-3-5-13(15)7-8-16(18)27-19/h3-8,14H,9-12H2,1-2H3,(H,22,23)/t14-,21-/m1/s1
InChIKeyOWGIJMJQUYPHQF-SPLOXXLWSA-N
XLogP4.59
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(N,N-dimethylsulfamoyl)-N-(naphtho[1,2-d]thiazol-2-yl)benzamide
CID 2909694
4-(benzenesulfonyl)-N-{5-thia-3-azatetracyclo[6.6.1.0^{2,6}.0^{11,15}]pentadeca-1(15),2(6),3,7,11,13-hexaen-4-yl}butanamide
CID 16823705
3-(4-methylbenzenesulfonyl)-N-{5-thia-3-azatetracyclo[6.6.1.0^{2,6}.0^{11,15}]pentadeca-1(15),2(6),3,7,11,13-hexaen-4-yl}propanamide
CID 41151536
N-benzo[e][1,3]benzothiazol-2-yl-2-methyl-2-methylsulfonylpropanamide
CID 56789220
4-((4-fluorophenyl)sulfonyl)-N-(naphtho[1,2-d]thiazol-2-yl)butanamide
CID 18585950
N-(4,5-dihydroacenaphtho[5,4-d]thiazol-8-yl)-3-((4-fluorophenyl)sulfonyl)propanamide
CID 41151698
N-(4,5-dihydroacenaphtho[5,4-d]thiazol-8-yl)-4-((4-fluorophenyl)sulfonyl)butanamide
CID 41274446
N-(4,5-dihydroacenaphtho[5,4-d]thiazol-8-yl)-4-(N,N-dimethylsulfamoyl)benzamide
CID 3389146
N-benzo[e][1,3]benzothiazol-2-yl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 4825607
3-(ethanesulfonyl)-N-{5-thia-3-azatetracyclo[6.6.1.0^{2,6}.0^{11,15}]pentadeca-1(15),2(6),3,7,11,13-hexaen-4-yl}benzamide
CID 16822944
N-(naphtho[1,2-d]thiazol-2-yl)-4-(phenylsulfonyl)butanamide
CID 18585716
2-(4-(methylsulfonyl)phenyl)-N-(naphtho[1,2-d]thiazol-2-yl)acetamide
CID 18586872

Frequently Asked Questions

What is the IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (CID 8015565) is N-benzo[e][1,3]benzothiazol-2-yl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.
What is the SMILES notation for N-benzo[e][1,3]benzothiazol-2-yl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The canonical SMILES for N-benzo[e][1,3]benzothiazol-2-yl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)Nc1nc3c(ccc4ccccc43)s1)C(=O)C2.
What is the InChIKey of N-benzo[e][1,3]benzothiazol-2-yl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The InChIKey is OWGIJMJQUYPHQF-SPLOXXLWSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-20(2)14-9-10-21(20,17(24)11-14)12-28(25,26)23-19-22-18-15-6-4-3-5-13(15)7-8-16(18)27-19/h3-8,14H,9-12H2,1-2H3,(H,22,23)/t14-,21-/m1/s1.
What are the key properties of N-benzo[e][1,3]benzothiazol-2-yl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
N-benzo[e][1,3]benzothiazol-2-yl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide has a molecular weight of 414.55 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[e][1,3]benzothiazol-2-yl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is sourced from PubChem (CID 8015565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).