N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-5-methylsulfonylbenzamide

C17H15ClN2O3S2 — CID 78810749

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2nc3ccccc3s2)c1
InChIInChI=1S/C17H15ClN2O3S2/c1-25(22,23)11-6-7-13(18)12(10-11)17(21)19-9-8-16-20-14-4-2-3-5-15(14)24-16/h2-7,10H,8-9H2,1H3,(H,19,21)
InChIKeyDYTVUWQXTLCJQY-UHFFFAOYSA-N
MW394.91 g/mol
LogP3.33
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-5-methylsulfonylbenzamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-5-methylsulfonylbenzamide (PubChem CID 78810749) has the molecular formula C17H15ClN2O3S2 and a molecular weight of 394.91 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-5-methylsulfonylbenzamide
PubChem CID78810749
Molecular FormulaC17H15ClN2O3S2
Molecular Weight394.91 g/mol
Exact Mass394.02
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2nc3ccccc3s2)c1
InChIInChI=1S/C17H15ClN2O3S2/c1-25(22,23)11-6-7-13(18)12(10-11)17(21)19-9-8-16-20-14-4-2-3-5-15(14)24-16/h2-7,10H,8-9H2,1H3,(H,19,21)
InChIKeyDYTVUWQXTLCJQY-UHFFFAOYSA-N
XLogP3.33
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide
CID 55492533
N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide
CID 78830046
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2,6-dichlorophenyl)acetamide
CID 9464682
2-chloro-N-[2-(3-chlorophenyl)ethyl]-5-methylsulfonylbenzamide
CID 39730732
3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide
CID 46823827
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 46823899
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide
CID 51207900
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide
CID 46823819
5-acetyl-N-[2-(1,3-benzothiazol-2-yl)ethyl]thiophene-2-carboxamide
CID 39996788
N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide
CID 38901273
N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2-hydroxybenzamide
CID 43069942
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide
CID 41440134

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-5-methylsulfonylbenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-5-methylsulfonylbenzamide (CID 78810749) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-5-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-5-methylsulfonylbenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-5-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2nc3ccccc3s2)c1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-5-methylsulfonylbenzamide?
The InChIKey is DYTVUWQXTLCJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S2/c1-25(22,23)11-6-7-13(18)12(10-11)17(21)19-9-8-16-20-14-4-2-3-5-15(14)24-16/h2-7,10H,8-9H2,1H3,(H,19,21).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-5-methylsulfonylbenzamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-5-methylsulfonylbenzamide has a molecular weight of 394.91 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-5-methylsulfonylbenzamide is sourced from PubChem (CID 78810749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).