N-benzo[e][1,3]benzothiazol-2-yl-4-(methylsulfonylmethyl)benzamide

C20H16N2O3S2 — CID 8781134

IUPACN-benzo[e][1,3]benzothiazol-2-yl-4-(methylsulfonylmethyl)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1
InChIInChI=1S/C20H16N2O3S2/c1-27(24,25)12-13-6-8-15(9-7-13)19(23)22-20-21-18-16-5-3-2-4-14(16)10-11-17(18)26-20/h2-11H,12H2,1H3,(H,21,22,23)
InChIKeyUJAPIPRCCBPWOC-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.25
Rot. Bonds4

About N-benzo[e][1,3]benzothiazol-2-yl-4-(methylsulfonylmethyl)benzamide

N-benzo[e][1,3]benzothiazol-2-yl-4-(methylsulfonylmethyl)benzamide (PubChem CID 8781134) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-benzo[e][1,3]benzothiazol-2-yl-4-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-benzo[e][1,3]benzothiazol-2-yl-4-(methylsulfonylmethyl)benzamide
PubChem CID8781134
Molecular FormulaC20H16N2O3S2
Molecular Weight396.49 g/mol
Exact Mass396.06
IUPAC NameN-benzo[e][1,3]benzothiazol-2-yl-4-(methylsulfonylmethyl)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1
InChIInChI=1S/C20H16N2O3S2/c1-27(24,25)12-13-6-8-15(9-7-13)19(23)22-20-21-18-16-5-3-2-4-14(16)10-11-17(18)26-20/h2-11H,12H2,1H3,(H,21,22,23)
InChIKeyUJAPIPRCCBPWOC-UHFFFAOYSA-N
XLogP4.25
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzo[e][1,3]benzothiazol-2-ylbenzamide
CID 2120985
N-benzo[e][1,3]benzothiazol-2-yl-3,5-dimethoxybenzamide
CID 5244881
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(methylsulfonylmethyl)benzamide
CID 8006451
N-benzo[e][1,3]benzothiazol-2-yl-2,2-dimethylpropanamide
CID 2340220
N-benzo[e][1,3]benzothiazol-2-yl-3-methyl-1,2-oxazole-5-carboxamide
CID 16616263
N-benzo[e][1,3]benzothiazol-2-yl-3-ethylsulfanylbenzamide
CID 41028546
N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methoxyphenyl)acetamide
CID 7742065
N-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2089918
4-(methylsulfonylmethyl)-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 42008359
3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide
CID 7202553
N-benzo[g][1,3]benzothiazol-2-yl-4-methylsulfonylbenzamide
CID 7565732
1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-1-(4-methylphenyl)ethylideneamino]urea
CID 25197931

Frequently Asked Questions

What is the IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-4-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-4-(methylsulfonylmethyl)benzamide (CID 8781134) is N-benzo[e][1,3]benzothiazol-2-yl-4-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-benzo[e][1,3]benzothiazol-2-yl-4-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-benzo[e][1,3]benzothiazol-2-yl-4-(methylsulfonylmethyl)benzamide is CS(=O)(=O)Cc1ccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1.
What is the InChIKey of N-benzo[e][1,3]benzothiazol-2-yl-4-(methylsulfonylmethyl)benzamide?
The InChIKey is UJAPIPRCCBPWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c1-27(24,25)12-13-6-8-15(9-7-13)19(23)22-20-21-18-16-5-3-2-4-14(16)10-11-17(18)26-20/h2-11H,12H2,1H3,(H,21,22,23).
What are the key properties of N-benzo[e][1,3]benzothiazol-2-yl-4-(methylsulfonylmethyl)benzamide?
N-benzo[e][1,3]benzothiazol-2-yl-4-(methylsulfonylmethyl)benzamide has a molecular weight of 396.49 g/mol, XLogP of 4.25, 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-4-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 8781134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).