2-methylsulfonyl-2-[6-(4-morpholin-4-ylphenyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide

C22H26N4O6S3 — CID 72950239

IUPAC2-methylsulfonyl-2-[6-(4-morpholin-4-ylphenyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
SMILESCS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(N4CCOCC4)cc3)cc2s1
InChIInChI=1S/C22H26N4O6S3/c1-34(28,29)20(21(27)24-8-13-35(23,30)31)22-25-18-7-4-16(14-19(18)33-22)15-2-5-17(6-3-15)26-9-11-32-12-10-26/h2-7,14,20H,8-13H2,1H3,(H,24,27)(H2,23,30,31)
InChIKeyUJPMSMUOVHSBGU-UHFFFAOYSA-N
MW538.67 g/mol
LogP1.29
Rot. Bonds8

About 2-methylsulfonyl-2-[6-(4-morpholin-4-ylphenyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide

2-methylsulfonyl-2-[6-(4-morpholin-4-ylphenyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide (PubChem CID 72950239) has the molecular formula C22H26N4O6S3 and a molecular weight of 538.67 g/mol. Its IUPAC name is 2-methylsulfonyl-2-[6-(4-morpholin-4-ylphenyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide.

Molecular Properties

Compound Name2-methylsulfonyl-2-[6-(4-morpholin-4-ylphenyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
PubChem CID72950239
Molecular FormulaC22H26N4O6S3
Molecular Weight538.67 g/mol
Exact Mass538.10
IUPAC Name2-methylsulfonyl-2-[6-(4-morpholin-4-ylphenyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
SMILESCS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(N4CCOCC4)cc3)cc2s1
InChIInChI=1S/C22H26N4O6S3/c1-34(28,29)20(21(27)24-8-13-35(23,30)31)22-25-18-7-4-16(14-19(18)33-22)15-2-5-17(6-3-15)26-9-11-32-12-10-26/h2-7,14,20H,8-13H2,1H3,(H,24,27)(H2,23,30,31)
InChIKeyUJPMSMUOVHSBGU-UHFFFAOYSA-N
XLogP1.29
TPSA148.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-2-[6-(4-morpholin-4-ylphenyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide?
The IUPAC name of 2-methylsulfonyl-2-[6-(4-morpholin-4-ylphenyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide (CID 72950239) is 2-methylsulfonyl-2-[6-(4-morpholin-4-ylphenyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide.
What is the SMILES notation for 2-methylsulfonyl-2-[6-(4-morpholin-4-ylphenyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide?
The canonical SMILES for 2-methylsulfonyl-2-[6-(4-morpholin-4-ylphenyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide is CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(N4CCOCC4)cc3)cc2s1.
What is the InChIKey of 2-methylsulfonyl-2-[6-(4-morpholin-4-ylphenyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide?
The InChIKey is UJPMSMUOVHSBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S3/c1-34(28,29)20(21(27)24-8-13-35(23,30)31)22-25-18-7-4-16(14-19(18)33-22)15-2-5-17(6-3-15)26-9-11-32-12-10-26/h2-7,14,20H,8-13H2,1H3,(H,24,27)(H2,23,30,31).
What are the key properties of 2-methylsulfonyl-2-[6-(4-morpholin-4-ylphenyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide?
2-methylsulfonyl-2-[6-(4-morpholin-4-ylphenyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide has a molecular weight of 538.67 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-2-[6-(4-morpholin-4-ylphenyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide is sourced from PubChem (CID 72950239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).