N-(2-methyl-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide

C18H18N2O3S2 — CID 2442554

IUPACN-(2-methyl-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3nc(C)sc3c2)cc1
InChIInChI=1S/C18H18N2O3S2/c1-12-3-6-15(7-4-12)25(22,23)10-9-18(21)20-14-5-8-16-17(11-14)24-13(2)19-16/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyZUOJPQXAQZQUEX-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.72
Rot. Bonds5

About N-(2-methyl-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide

N-(2-methyl-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 2442554) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID2442554
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC NameN-(2-methyl-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3nc(C)sc3c2)cc1
InChIInChI=1S/C18H18N2O3S2/c1-12-3-6-15(7-4-12)25(22,23)10-9-18(21)20-14-5-8-16-17(11-14)24-13(2)19-16/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyZUOJPQXAQZQUEX-UHFFFAOYSA-N
XLogP3.72
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-Methyl-6-benzothiazolyl)acetamide
CID 596481
FAAH inhibitor 1
CID 1190414
2-Phenyl-benzothiazol-6-ylamine
CID 459117
Acetamide, N-(4-(2-benzothiazolyl)phenyl)-
CID 233871
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 1001148
4'-(6-Methyl-2-benzothiazolyl)acetanilide
CID 790687
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-sulfonyl)piperidine-4-carboxamide
CID 16830520
1-(ethanesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187404
1-(dimethylsulfamoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187405
1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187406
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-sulfonyl)azetidine-3-carboxamide
CID 25187409
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(propane-2-sulfonyl)piperidine-4-carboxamide
CID 25188226

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide (CID 2442554) is N-(2-methyl-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-(2-methyl-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-(2-methyl-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide is Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3nc(C)sc3c2)cc1.
What is the InChIKey of N-(2-methyl-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is ZUOJPQXAQZQUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-12-3-6-15(7-4-12)25(22,23)10-9-18(21)20-14-5-8-16-17(11-14)24-13(2)19-16/h3-8,11H,9-10H2,1-2H3,(H,20,21).
What are the key properties of N-(2-methyl-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide?
N-(2-methyl-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 374.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 2442554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).