2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

C30H26ClN3O3S2 — CID 51344663

IUPAC2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C30H26ClN3O3S2/c1-19-4-13-25(14-5-19)39(36,37)34(24-12-7-21(3)26(31)17-24)18-29(35)32-23-10-8-22(9-11-23)30-33-27-15-6-20(2)16-28(27)38-30/h4-17H,18H2,1-3H3,(H,32,35)
InChIKeyIKLVBNUWNVTLLZ-UHFFFAOYSA-N
MW576.14 g/mol
LogP7.38
Rot. Bonds7

About 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (PubChem CID 51344663) has the molecular formula C30H26ClN3O3S2 and a molecular weight of 576.14 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
PubChem CID51344663
Molecular FormulaC30H26ClN3O3S2
Molecular Weight576.14 g/mol
Exact Mass575.11
IUPAC Name2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C30H26ClN3O3S2/c1-19-4-13-25(14-5-19)39(36,37)34(24-12-7-21(3)26(31)17-24)18-29(35)32-23-10-8-22(9-11-23)30-33-27-15-6-20(2)16-28(27)38-30/h4-17H,18H2,1-3H3,(H,32,35)
InChIKeyIKLVBNUWNVTLLZ-UHFFFAOYSA-N
XLogP7.38
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.14
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 51344592
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 51344993
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 51342824
N-(3-chloro-4-methylphenyl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51343969
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 51342590
N-(3-chloro-4-methoxyphenyl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1339298
2-[(4-chlorophenyl)sulfonylamino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 25036137
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]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22197212
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 30172772
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]-3-methylsulfonylpropanamide
CID 110620089

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (CID 51344663) is 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The InChIKey is IKLVBNUWNVTLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O3S2/c1-19-4-13-25(14-5-19)39(36,37)34(24-12-7-21(3)26(31)17-24)18-29(35)32-23-10-8-22(9-11-23)30-33-27-15-6-20(2)16-28(27)38-30/h4-17H,18H2,1-3H3,(H,32,35).
What are the key properties of 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide has a molecular weight of 576.14 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 51344663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).