4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide

C20H22N4O6S3 — CID 2308187

About 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide

4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 2308187) has the molecular formula C20H22N4O6S3 and a molecular weight of 510.62 g/mol. Its IUPAC name is 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 2308187
• Molecular Formula: C20H22N4O6S3
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.07
• IUPAC Name: 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(S(N)(=O)=O)cc4s3)cc2)C[C@H](C)O1
• InChI: InChI=1S/C20H22N4O6S3/c1-12-10-24(11-13(2)30-12)33(28,29)15-5-3-14(4-6-15)19(25)23-20-22-17-8-7-16(32(21,26)27)9-18(17)31-20/h3-9,12-13H,10-11H2,1-2H3,(H2,21,26,27)(H,22,23,25)/t12-,13-/m0/s1
• InChIKey: NUODVIXVCLSMSJ-STQMWFEESA-N
• XLogP: 1.99
• TPSA: 148.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide (CID 2308187) is 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide is C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(S(N)(=O)=O)cc4s3)cc2)C[C@H](C)O1.

What is the InChIKey of 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is NUODVIXVCLSMSJ-STQMWFEESA-N. The full InChI is InChI=1S/C20H22N4O6S3/c1-12-10-24(11-13(2)30-12)33(28,29)15-5-3-14(4-6-15)19(25)23-20-22-17-8-7-16(32(21,26)27)9-18(17)31-20/h3-9,12-13H,10-11H2,1-2H3,(H2,21,26,27)(H,22,23,25)/t12-,13-/m0/s1.

What are the key properties of 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide?

4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 510.62 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 2308187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).