3,4,5-triethoxy-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide

C21H25N3O6S2 — CID 3615359

IUPAC3,4,5-triethoxy-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2nc3ccc(S(=O)(=O)NC)cc3s2)cc(OCC)c1OCC
InChIInChI=1S/C21H25N3O6S2/c1-5-28-16-10-13(11-17(29-6-2)19(16)30-7-3)20(25)24-21-23-15-9-8-14(12-18(15)31-21)32(26,27)22-4/h8-12,22H,5-7H2,1-4H3,(H,23,24,25)
InChIKeyIBPFPXZUFYQWFG-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.65
Rot. Bonds10

About 3,4,5-triethoxy-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide

3,4,5-triethoxy-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 3615359) has the molecular formula C21H25N3O6S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
PubChem CID3615359
Molecular FormulaC21H25N3O6S2
Molecular Weight479.58 g/mol
Exact Mass479.12
IUPAC Name3,4,5-triethoxy-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2nc3ccc(S(=O)(=O)NC)cc3s2)cc(OCC)c1OCC
InChIInChI=1S/C21H25N3O6S2/c1-5-28-16-10-13(11-17(29-6-2)19(16)30-7-3)20(25)24-21-23-15-9-8-14(12-18(15)31-21)32(26,27)22-4/h8-12,22H,5-7H2,1-4H3,(H,23,24,25)
InChIKeyIBPFPXZUFYQWFG-UHFFFAOYSA-N
XLogP3.65
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide
CID 53268856
N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide
CID 734500
N-(1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide
CID 4233786
3,4,5-triethoxy-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235435
3,4,5-triethoxy-N-[4-(methylsulfamoyl)phenyl]benzamide
CID 9219654
3-(dimethylamino)-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 3464222
3,4,5-triethoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide
CID 4062314
3-ethoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 2971147
2,5-dichloro-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 5082587
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 3476307
4-(difluoromethylsulfonyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 35996706
4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3591335

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide (CID 3615359) is 3,4,5-triethoxy-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide is CCOc1cc(C(=O)Nc2nc3ccc(S(=O)(=O)NC)cc3s2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is IBPFPXZUFYQWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S2/c1-5-28-16-10-13(11-17(29-6-2)19(16)30-7-3)20(25)24-21-23-15-9-8-14(12-18(15)31-21)32(26,27)22-4/h8-12,22H,5-7H2,1-4H3,(H,23,24,25).
What are the key properties of 3,4,5-triethoxy-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide?
3,4,5-triethoxy-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 479.58 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 3615359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).