2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

C25H25N3O3S2 — CID 51342590

IUPAC2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCc1ccc(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C25H25N3O3S2/c1-16-6-12-22(18(3)13-16)28(33(4,30)31)15-24(29)26-20-9-7-19(8-10-20)25-27-21-11-5-17(2)14-23(21)32-25/h5-14H,15H2,1-4H3,(H,26,29)
InChIKeyKDNNNMJCNYUCOZ-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.29
Rot. Bonds6

About 2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (PubChem CID 51342590) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
PubChem CID51342590
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC Name2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCc1ccc(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C25H25N3O3S2/c1-16-6-12-22(18(3)13-16)28(33(4,30)31)15-24(29)26-20-9-7-19(8-10-20)25-27-21-11-5-17(2)14-23(21)32-25/h5-14H,15H2,1-4H3,(H,26,29)
InChIKeyKDNNNMJCNYUCOZ-UHFFFAOYSA-N
XLogP5.29
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide with MolForge

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Related Compounds

2-(3,5-dichloro-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 51342824
2-(3-bromo-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 1280179
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide
CID 110620089
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 51344592
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 51344663
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 18586875
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 51344993
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodophenyl)acetamide
CID 998752
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 1338023
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-phenylacetamide
CID 30168671
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (CID 51342590) is 2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is Cc1ccc(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)c(C)c1.
What is the InChIKey of 2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The InChIKey is KDNNNMJCNYUCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-16-6-12-22(18(3)13-16)28(33(4,30)31)15-24(29)26-20-9-7-19(8-10-20)25-27-21-11-5-17(2)14-23(21)32-25/h5-14H,15H2,1-4H3,(H,26,29).
What are the key properties of 2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide has a molecular weight of 479.63 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 51342590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).