N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide

C24H27N3O3S2 — CID 2343158

IUPACN-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1
InChIInChI=1S/C24H27N3O3S2/c1-3-15-27(16-4-2)32(29,30)19-12-9-18(10-13-19)23(28)26-24-25-22-20-8-6-5-7-17(20)11-14-21(22)31-24/h5-10,12-13H,3-4,11,14-16H2,1-2H3,(H,25,26,28)
InChIKeyQZAUNBORRKKSHK-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.97
Rot. Bonds8

About N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide

N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide (PubChem CID 2343158) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide
PubChem CID2343158
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC NameN-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1
InChIInChI=1S/C24H27N3O3S2/c1-3-15-27(16-4-2)32(29,30)19-12-9-18(10-13-19)23(28)26-24-25-22-20-8-6-5-7-17(20)11-14-21(22)31-24/h5-10,12-13H,3-4,11,14-16H2,1-2H3,(H,25,26,28)
InChIKeyQZAUNBORRKKSHK-UHFFFAOYSA-N
XLogP4.97
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide?
The IUPAC name of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide (CID 2343158) is N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide.
What is the SMILES notation for N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide?
The canonical SMILES for N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1.
What is the InChIKey of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide?
The InChIKey is QZAUNBORRKKSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-3-15-27(16-4-2)32(29,30)19-12-9-18(10-13-19)23(28)26-24-25-22-20-8-6-5-7-17(20)11-14-21(22)31-24/h5-10,12-13H,3-4,11,14-16H2,1-2H3,(H,25,26,28).
What are the key properties of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide?
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide has a molecular weight of 469.63 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide is sourced from PubChem (CID 2343158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).