N-benzo[e][1,3]benzothiazol-2-yl-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide

C24H24N4O3S2 — CID 2444823

IUPACN-benzo[e][1,3]benzothiazol-2-yl-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc3c(ccc4ccccc43)s2)c1
InChIInChI=1S/C24H24N4O3S2/c1-27(2)33(30,31)17-10-11-20(28-13-5-6-14-28)19(15-17)23(29)26-24-25-22-18-8-4-3-7-16(18)9-12-21(22)32-24/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,25,26,29)
InChIKeyOHCNDMOAEDGSPK-UHFFFAOYSA-N
MW480.62 g/mol
LogP4.55
Rot. Bonds5

About N-benzo[e][1,3]benzothiazol-2-yl-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide

N-benzo[e][1,3]benzothiazol-2-yl-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 2444823) has the molecular formula C24H24N4O3S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is N-benzo[e][1,3]benzothiazol-2-yl-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-benzo[e][1,3]benzothiazol-2-yl-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID2444823
Molecular FormulaC24H24N4O3S2
Molecular Weight480.62 g/mol
Exact Mass480.13
IUPAC NameN-benzo[e][1,3]benzothiazol-2-yl-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc3c(ccc4ccccc43)s2)c1
InChIInChI=1S/C24H24N4O3S2/c1-27(2)33(30,31)17-10-11-20(28-13-5-6-14-28)19(15-17)23(29)26-24-25-22-18-8-4-3-7-16(18)9-12-21(22)32-24/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,25,26,29)
InChIKeyOHCNDMOAEDGSPK-UHFFFAOYSA-N
XLogP4.55
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide (CID 2444823) is N-benzo[e][1,3]benzothiazol-2-yl-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-benzo[e][1,3]benzothiazol-2-yl-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-benzo[e][1,3]benzothiazol-2-yl-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide is CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc3c(ccc4ccccc43)s2)c1.
What is the InChIKey of N-benzo[e][1,3]benzothiazol-2-yl-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is OHCNDMOAEDGSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S2/c1-27(2)33(30,31)17-10-11-20(28-13-5-6-14-28)19(15-17)23(29)26-24-25-22-18-8-4-3-7-16(18)9-12-21(22)32-24/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,25,26,29).
What are the key properties of N-benzo[e][1,3]benzothiazol-2-yl-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
N-benzo[e][1,3]benzothiazol-2-yl-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 480.62 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[e][1,3]benzothiazol-2-yl-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 2444823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).