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

C24H22N2O3S2 — CID 41115310

IUPACN-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
SMILESCc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12
InChIInChI=1S/C24H22N2O3S2/c1-16-9-10-17(2)22-21(16)25-24(30-22)26(15-18-7-5-4-6-8-18)23(27)19-11-13-20(14-12-19)31(3,28)29/h4-14H,15H2,1-3H3
InChIKeyDYKQWACJVQTPTP-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.16
Rot. Bonds5

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

N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide (PubChem CID 41115310) has the molecular formula C24H22N2O3S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
PubChem CID41115310
Molecular FormulaC24H22N2O3S2
Molecular Weight450.59 g/mol
Exact Mass450.11
IUPAC NameN-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
SMILESCc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12
InChIInChI=1S/C24H22N2O3S2/c1-16-9-10-17(2)22-21(16)25-24(30-22)26(15-18-7-5-4-6-8-18)23(27)19-11-13-20(14-12-19)31(3,28)29/h4-14H,15H2,1-3H3
InChIKeyDYKQWACJVQTPTP-UHFFFAOYSA-N
XLogP5.16
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41115770
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide;hydrochloride
CID 44928449
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 41319188
2-(benzenesulfonyl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41115277
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 41110729
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41115302
N-benzyl-4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41364399
N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41115292
N-benzyl-4-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41115797
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)acetamide
CID 43990074
4-[benzyl(ethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966404
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989767

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide?
The IUPAC name of N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide (CID 41115310) is N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide.
What is the SMILES notation for N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide?
The canonical SMILES for N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide is Cc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12.
What is the InChIKey of N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide?
The InChIKey is DYKQWACJVQTPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S2/c1-16-9-10-17(2)22-21(16)25-24(30-22)26(15-18-7-5-4-6-8-18)23(27)19-11-13-20(14-12-19)31(3,28)29/h4-14H,15H2,1-3H3.
What are the key properties of N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide?
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide has a molecular weight of 450.59 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide is sourced from PubChem (CID 41115310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).