N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide

C24H21ClN2O3S2 — CID 41115292

IUPACN-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)CS(=O)(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C24H21ClN2O3S2/c1-16-8-9-17(2)23-22(16)26-24(31-23)27(14-18-6-4-3-5-7-18)21(28)15-32(29,30)20-12-10-19(25)11-13-20/h3-13H,14-15H2,1-2H3
InChIKeySHKCGZFNUMYLHN-UHFFFAOYSA-N
MW485.03 g/mol
LogP5.57
Rot. Bonds6

About N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide

N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41115292) has the molecular formula C24H21ClN2O3S2 and a molecular weight of 485.03 g/mol. Its IUPAC name is N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID41115292
Molecular FormulaC24H21ClN2O3S2
Molecular Weight485.03 g/mol
Exact Mass484.07
IUPAC NameN-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)CS(=O)(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C24H21ClN2O3S2/c1-16-8-9-17(2)23-22(16)26-24(31-23)27(14-18-6-4-3-5-7-18)21(28)15-32(29,30)20-12-10-19(25)11-13-20/h3-13H,14-15H2,1-2H3
InChIKeySHKCGZFNUMYLHN-UHFFFAOYSA-N
XLogP5.57
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.03
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzenesulfonyl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41115277
N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41115638
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonylacetamide
CID 41109876
N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 41109651
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41115310
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989767
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319496
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)acetamide
CID 43990074
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41323176
N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41115770
2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44928522
N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989769

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide (CID 41115292) is N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide is Cc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)CS(=O)(=O)c3ccc(Cl)cc3)nc12.
What is the InChIKey of N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is SHKCGZFNUMYLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3S2/c1-16-8-9-17(2)23-22(16)26-24(31-23)27(14-18-6-4-3-5-7-18)21(28)15-32(29,30)20-12-10-19(25)11-13-20/h3-13H,14-15H2,1-2H3.
What are the key properties of N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide?
N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 485.03 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41115292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).