methyl 2-[2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

C24H28N4O7S3 — CID 98147081

About methyl 2-[2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 98147081) has the molecular formula C24H28N4O7S3 and a molecular weight of 580.71 g/mol. Its IUPAC name is methyl 2-[2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 98147081
• Molecular Formula: C24H28N4O7S3
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.11
• IUPAC Name: methyl 2-[2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C24H28N4O7S3/c1-15-10-16(2)13-27(12-15)38(33,34)18-6-4-17(5-7-18)23(30)26-24-28(14-22(29)35-3)20-9-8-19(37(25,31)32)11-21(20)36-24/h4-9,11,15-16H,10,12-14H2,1-3H3,(H2,25,31,32)/b26-24-/t15-,16-/m0/s1
• InChIKey: HQQMZOBMZCGREA-VNIBXFEXSA-N
• XLogP: 1.93
• TPSA: 158.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 98147081) is methyl 2-[2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2cc(S(N)(=O)=O)ccc21.

What is the InChIKey of methyl 2-[2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is HQQMZOBMZCGREA-VNIBXFEXSA-N. The full InChI is InChI=1S/C24H28N4O7S3/c1-15-10-16(2)13-27(12-15)38(33,34)18-6-4-17(5-7-18)23(30)26-24-28(14-22(29)35-3)20-9-8-19(37(25,31)32)11-21(20)36-24/h4-9,11,15-16H,10,12-14H2,1-3H3,(H2,25,31,32)/b26-24-/t15-,16-/m0/s1.

What are the key properties of methyl 2-[2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 580.71 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 98147081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).