N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide

C26H26N2O3S2 — CID 41116137

IUPACN-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)N(Cc2ccccc2)c2nc3cc(C)c(C)cc3s2)cc1
InChIInChI=1S/C26H26N2O3S2/c1-18-9-11-22(12-10-18)33(30,31)14-13-25(29)28(17-21-7-5-4-6-8-21)26-27-23-15-19(2)20(3)16-24(23)32-26/h4-12,15-16H,13-14,17H2,1-3H3
InChIKeyXRBAFFCAGXZXRH-UHFFFAOYSA-N
MW478.64 g/mol
LogP5.62
Rot. Bonds7

About N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide

N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 41116137) has the molecular formula C26H26N2O3S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID41116137
Molecular FormulaC26H26N2O3S2
Molecular Weight478.64 g/mol
Exact Mass478.14
IUPAC NameN-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)N(Cc2ccccc2)c2nc3cc(C)c(C)cc3s2)cc1
InChIInChI=1S/C26H26N2O3S2/c1-18-9-11-22(12-10-18)33(30,31)14-13-25(29)28(17-21-7-5-4-6-8-21)26-27-23-15-19(2)20(3)16-24(23)32-26/h4-12,15-16H,13-14,17H2,1-3H3
InChIKeyXRBAFFCAGXZXRH-UHFFFAOYSA-N
XLogP5.62
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324457
3-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 18581957
N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide
CID 41110183
3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 41110325
N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 41109651
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
CID 41116127
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41116033
4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 41273295
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 41116087
N-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 41320171
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 41087467
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41274050

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide (CID 41116137) is N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide is Cc1ccc(S(=O)(=O)CCC(=O)N(Cc2ccccc2)c2nc3cc(C)c(C)cc3s2)cc1.
What is the InChIKey of N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is XRBAFFCAGXZXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S2/c1-18-9-11-22(12-10-18)33(30,31)14-13-25(29)28(17-21-7-5-4-6-8-21)26-27-23-15-19(2)20(3)16-24(23)32-26/h4-12,15-16H,13-14,17H2,1-3H3.
What are the key properties of N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide?
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 478.64 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 41116137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).