N-benzo[e][1,3]benzothiazol-2-yl-4-(dimethylsulfamoyl)benzamide

C20H17N3O3S2 — CID 2909694

IUPACN-benzo[e][1,3]benzothiazol-2-yl-4-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1
InChIInChI=1S/C20H17N3O3S2/c1-23(2)28(25,26)15-10-7-14(8-11-15)19(24)22-20-21-18-16-6-4-3-5-13(16)9-12-17(18)27-20/h3-12H,1-2H3,(H,21,22,24)
InChIKeyQSTCDPZTVXJBJO-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.95
Rot. Bonds4

About N-benzo[e][1,3]benzothiazol-2-yl-4-(dimethylsulfamoyl)benzamide

N-benzo[e][1,3]benzothiazol-2-yl-4-(dimethylsulfamoyl)benzamide (PubChem CID 2909694) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-benzo[e][1,3]benzothiazol-2-yl-4-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-benzo[e][1,3]benzothiazol-2-yl-4-(dimethylsulfamoyl)benzamide
PubChem CID2909694
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC NameN-benzo[e][1,3]benzothiazol-2-yl-4-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1
InChIInChI=1S/C20H17N3O3S2/c1-23(2)28(25,26)15-10-7-14(8-11-15)19(24)22-20-21-18-16-6-4-3-5-13(16)9-12-17(18)27-20/h3-12H,1-2H3,(H,21,22,24)
InChIKeyQSTCDPZTVXJBJO-UHFFFAOYSA-N
XLogP3.95
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-4-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-4-(dimethylsulfamoyl)benzamide (CID 2909694) is N-benzo[e][1,3]benzothiazol-2-yl-4-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-benzo[e][1,3]benzothiazol-2-yl-4-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-benzo[e][1,3]benzothiazol-2-yl-4-(dimethylsulfamoyl)benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1.
What is the InChIKey of N-benzo[e][1,3]benzothiazol-2-yl-4-(dimethylsulfamoyl)benzamide?
The InChIKey is QSTCDPZTVXJBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c1-23(2)28(25,26)15-10-7-14(8-11-15)19(24)22-20-21-18-16-6-4-3-5-13(16)9-12-17(18)27-20/h3-12H,1-2H3,(H,21,22,24).
What are the key properties of N-benzo[e][1,3]benzothiazol-2-yl-4-(dimethylsulfamoyl)benzamide?
N-benzo[e][1,3]benzothiazol-2-yl-4-(dimethylsulfamoyl)benzamide has a molecular weight of 411.51 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[e][1,3]benzothiazol-2-yl-4-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 2909694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).