4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C22H19N3O6S3 — CID 121045218

IUPAC4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)cc2)cc1
InChIInChI=1S/C22H19N3O6S3/c1-31-16-7-9-17(10-8-16)34(29,30)25-15-5-3-14(4-6-15)21(26)24-22-23-19-12-11-18(33(2,27)28)13-20(19)32-22/h3-13,25H,1-2H3,(H,23,24,26)
InChIKeyMHTQFARODPNJQA-UHFFFAOYSA-N
MW517.61 g/mol
LogP3.76
Rot. Bonds7

About 4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 121045218) has the molecular formula C22H19N3O6S3 and a molecular weight of 517.61 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID121045218
Molecular FormulaC22H19N3O6S3
Molecular Weight517.61 g/mol
Exact Mass517.04
IUPAC Name4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)cc2)cc1
InChIInChI=1S/C22H19N3O6S3/c1-31-16-7-9-17(10-8-16)34(29,30)25-15-5-3-14(4-6-15)21(26)24-22-23-19-12-11-18(33(2,27)28)13-20(19)32-22/h3-13,25H,1-2H3,(H,23,24,26)
InChIKeyMHTQFARODPNJQA-UHFFFAOYSA-N
XLogP3.76
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3591335
N-(4-bromo-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045467
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
4-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 7565342
4-(dimethylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 1356009
4-[(4-chlorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 121045055
4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 121044601
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045166
3,5-dimethoxy-N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
CID 46291148
4-[(4-methoxyphenyl)sulfamoyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 24611794
4-[(4-chlorophenyl)sulfonylamino]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 18575791

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 121045218) is 4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)cc2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is MHTQFARODPNJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6S3/c1-31-16-7-9-17(10-8-16)34(29,30)25-15-5-3-14(4-6-15)21(26)24-22-23-19-12-11-18(33(2,27)28)13-20(19)32-22/h3-13,25H,1-2H3,(H,23,24,26).
What are the key properties of 4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 517.61 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 121045218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).