N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide

C23H19ClN2O3S2 — CID 41115770

IUPACN-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
SMILESCc1ccc(Cl)c2sc(N(Cc3ccccc3)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12
InChIInChI=1S/C23H19ClN2O3S2/c1-15-8-13-19(24)21-20(15)25-23(30-21)26(14-16-6-4-3-5-7-16)22(27)17-9-11-18(12-10-17)31(2,28)29/h3-13H,14H2,1-2H3
InChIKeyUYWIFPLCDXCEHP-UHFFFAOYSA-N
MW471.00 g/mol
LogP5.51
Rot. Bonds5

About N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide

N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide (PubChem CID 41115770) has the molecular formula C23H19ClN2O3S2 and a molecular weight of 471.00 g/mol. Its IUPAC name is N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
PubChem CID41115770
Molecular FormulaC23H19ClN2O3S2
Molecular Weight471.00 g/mol
Exact Mass470.05
IUPAC NameN-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
SMILESCc1ccc(Cl)c2sc(N(Cc3ccccc3)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12
InChIInChI=1S/C23H19ClN2O3S2/c1-15-8-13-19(24)21-20(15)25-23(30-21)26(14-16-6-4-3-5-7-16)22(27)17-9-11-18(12-10-17)31(2,28)29/h3-13H,14H2,1-2H3
InChIKeyUYWIFPLCDXCEHP-UHFFFAOYSA-N
XLogP5.51
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41115310
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide
CID 41046883
N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 41115691
4-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30711514
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 43988246
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 40699777
N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989769
4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988217
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988240
4-(benzenesulfonamido)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949484
N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 41115931
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide;hydrochloride
CID 44928449

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide?
The IUPAC name of N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide (CID 41115770) is N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide.
What is the SMILES notation for N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide?
The canonical SMILES for N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide is Cc1ccc(Cl)c2sc(N(Cc3ccccc3)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12.
What is the InChIKey of N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide?
The InChIKey is UYWIFPLCDXCEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S2/c1-15-8-13-19(24)21-20(15)25-23(30-21)26(14-16-6-4-3-5-7-16)22(27)17-9-11-18(12-10-17)31(2,28)29/h3-13H,14H2,1-2H3.
What are the key properties of N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide?
N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide has a molecular weight of 471.00 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide is sourced from PubChem (CID 41115770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).