N-benzyl-4-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide

C27H29N3O3S2 — CID 41115797

IUPACN-benzyl-4-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(C)c(C)ccc3s2)cc1
InChIInChI=1S/C27H29N3O3S2/c1-5-29(6-2)35(32,33)23-15-13-22(14-16-23)26(31)30(18-21-10-8-7-9-11-21)27-28-25-20(4)19(3)12-17-24(25)34-27/h7-17H,5-6,18H2,1-4H3
InChIKeyVKFWFSKETPLFNK-UHFFFAOYSA-N
MW507.68 g/mol
LogP5.79
Rot. Bonds8

About N-benzyl-4-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide

N-benzyl-4-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41115797) has the molecular formula C27H29N3O3S2 and a molecular weight of 507.68 g/mol. Its IUPAC name is N-benzyl-4-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-4-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID41115797
Molecular FormulaC27H29N3O3S2
Molecular Weight507.68 g/mol
Exact Mass507.17
IUPAC NameN-benzyl-4-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(C)c(C)ccc3s2)cc1
InChIInChI=1S/C27H29N3O3S2/c1-5-29(6-2)35(32,33)23-15-13-22(14-16-23)26(31)30(18-21-10-8-7-9-11-21)27-28-25-20(4)19(3)12-17-24(25)34-27/h7-17H,5-6,18H2,1-4H3
InChIKeyVKFWFSKETPLFNK-UHFFFAOYSA-N
XLogP5.79
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide chloride
CID 53352978
4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966309
N-benzyl-4-(diethylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16939049
N-(1,3-benzothiazol-2-yl)-N-benzyl-4-(diethylsulfamoyl)benzamide
CID 41109487
4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966498
N-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110554
4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30712026
N-benzyl-4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110417
N-benzyl-4-(diethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110277
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 41106869
4-[benzyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924556
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41115310

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-benzyl-4-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide (CID 41115797) is N-benzyl-4-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-benzyl-4-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-benzyl-4-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(C)c(C)ccc3s2)cc1.
What is the InChIKey of N-benzyl-4-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is VKFWFSKETPLFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S2/c1-5-29(6-2)35(32,33)23-15-13-22(14-16-23)26(31)30(18-21-10-8-7-9-11-21)27-28-25-20(4)19(3)12-17-24(25)34-27/h7-17H,5-6,18H2,1-4H3.
What are the key properties of N-benzyl-4-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide?
N-benzyl-4-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 507.68 g/mol, XLogP of 5.79, 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-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41115797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).