4-acetyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide

C22H18N2O3S2 — CID 46392649

IUPAC4-acetyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIInChI=1S/C22H18N2O3S2/c1-14-3-12-20-21(13-14)28-22(23-20)17-4-8-18(9-5-17)24-29(26,27)19-10-6-16(7-11-19)15(2)25/h3-13,24H,1-2H3
InChIKeyIOIRYVSVMIMXII-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.28
Rot. Bonds5

About 4-acetyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide

4-acetyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide (PubChem CID 46392649) has the molecular formula C22H18N2O3S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-acetyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
PubChem CID46392649
Molecular FormulaC22H18N2O3S2
Molecular Weight422.53 g/mol
Exact Mass422.08
IUPAC Name4-acetyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIInChI=1S/C22H18N2O3S2/c1-14-3-12-20-21(13-14)28-22(23-20)17-4-8-18(9-5-17)24-29(26,27)19-10-6-16(7-11-19)15(2)25/h3-13,24H,1-2H3
InChIKeyIOIRYVSVMIMXII-UHFFFAOYSA-N
XLogP5.28
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 1371086
3,4-dimethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 2821932
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 46392642
2,3-dimethyl-5-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoyl]benzoic acid
CID 58937151
N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide
CID 164804574
4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 20630338
3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 46392639
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetamide
CID 44922574
2-[(4-chlorophenyl)sulfonylamino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 25036137
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 18586875

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide (CID 46392649) is 4-acetyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1.
What is the InChIKey of 4-acetyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
The InChIKey is IOIRYVSVMIMXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S2/c1-14-3-12-20-21(13-14)28-22(23-20)17-4-8-18(9-5-17)24-29(26,27)19-10-6-16(7-11-19)15(2)25/h3-13,24H,1-2H3.
What are the key properties of 4-acetyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
4-acetyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide has a molecular weight of 422.53 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 46392649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).