N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-cyanophenoxy)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]acetamide

C28H29N5O6S2 — CID 134472679

About N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-cyanophenoxy)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]acetamide

N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-cyanophenoxy)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]acetamide (PubChem CID 134472679) has the molecular formula C28H29N5O6S2 and a molecular weight of 595.70 g/mol. Its IUPAC name is N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-cyanophenoxy)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-cyanophenoxy)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]acetamide
• PubChem CID: 134472679
• Molecular Formula: C28H29N5O6S2
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.16
• IUPAC Name: N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-cyanophenoxy)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]acetamide
• SMILES: CN(C)CCNS(=O)(=O)c1ccc(C(Oc2ccc(C#N)cc2)C(=O)Nc2nc3cc(CO)c(CO)cc3s2)cc1
• InChI: InChI=1S/C28H29N5O6S2/c1-33(2)12-11-30-41(37,38)23-9-5-19(6-10-23)26(39-22-7-3-18(15-29)4-8-22)27(36)32-28-31-24-13-20(16-34)21(17-35)14-25(24)40-28/h3-10,13-14,26,30,34-35H,11-12,16-17H2,1-2H3,(H,31,32,36)
• InChIKey: PIHZYVUTSNGABW-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 164.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-cyanophenoxy)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]acetamide?

The IUPAC name of N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-cyanophenoxy)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]acetamide (CID 134472679) is N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-cyanophenoxy)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]acetamide.

What is the SMILES notation for N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-cyanophenoxy)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]acetamide?

The canonical SMILES for N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-cyanophenoxy)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]acetamide is CN(C)CCNS(=O)(=O)c1ccc(C(Oc2ccc(C#N)cc2)C(=O)Nc2nc3cc(CO)c(CO)cc3s2)cc1.

What is the InChIKey of N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-cyanophenoxy)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]acetamide?

The InChIKey is PIHZYVUTSNGABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O6S2/c1-33(2)12-11-30-41(37,38)23-9-5-19(6-10-23)26(39-22-7-3-18(15-29)4-8-22)27(36)32-28-31-24-13-20(16-34)21(17-35)14-25(24)40-28/h3-10,13-14,26,30,34-35H,11-12,16-17H2,1-2H3,(H,31,32,36).

What are the key properties of N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-cyanophenoxy)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]acetamide?

N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-cyanophenoxy)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]acetamide has a molecular weight of 595.70 g/mol, XLogP of 2.75, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-cyanophenoxy)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 134472679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).