N-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide

C25H23F2N3O3S2 — CID 41110554

IUPACN-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)cc1
InChIInChI=1S/C25H23F2N3O3S2/c1-3-29(4-2)35(32,33)20-12-10-18(11-13-20)24(31)30(16-17-8-6-5-7-9-17)25-28-23-21(27)14-19(26)15-22(23)34-25/h5-15H,3-4,16H2,1-2H3
InChIKeyYJZFPJLSYRYXAS-UHFFFAOYSA-N
MW515.61 g/mol
LogP5.45
Rot. Bonds8

About N-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide

N-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41110554) has the molecular formula C25H23F2N3O3S2 and a molecular weight of 515.61 g/mol. Its IUPAC name is N-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
PubChem CID41110554
Molecular FormulaC25H23F2N3O3S2
Molecular Weight515.61 g/mol
Exact Mass515.11
IUPAC NameN-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)cc1
InChIInChI=1S/C25H23F2N3O3S2/c1-3-29(4-2)35(32,33)20-12-10-18(11-13-20)24(31)30(16-17-8-6-5-7-9-17)25-28-23-21(27)14-19(26)15-22(23)34-25/h5-15H,3-4,16H2,1-2H3
InChIKeyYJZFPJLSYRYXAS-UHFFFAOYSA-N
XLogP5.45
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 41110622
4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988065
N-benzyl-4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110417
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110546
4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41348682
4-[benzyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43964408
N-(1,3-benzothiazol-2-yl)-N-benzyl-4-(diethylsulfamoyl)benzamide
CID 41109487
N-benzyl-4-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41115797
N-benzyl-4-(diethylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16939049
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 43960436
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide
CID 44949280
4-(dibutylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43959203

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide (CID 41110554) is N-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)cc1.
What is the InChIKey of N-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is YJZFPJLSYRYXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3S2/c1-3-29(4-2)35(32,33)20-12-10-18(11-13-20)24(31)30(16-17-8-6-5-7-9-17)25-28-23-21(27)14-19(26)15-22(23)34-25/h5-15H,3-4,16H2,1-2H3.
What are the key properties of N-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide?
N-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 515.61 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41110554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).