N-(1,3-benzothiazol-2-yl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide

C20H22N4O3S2 — CID 2529879

IUPACN-(1,3-benzothiazol-2-yl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C20H22N4O3S2/c1-23(2)29(26,27)14-9-10-17(24-11-5-6-12-24)15(13-14)19(25)22-20-21-16-7-3-4-8-18(16)28-20/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,21,22,25)
InChIKeyYMKBDADQLTWAOA-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.40
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide

N-(1,3-benzothiazol-2-yl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 2529879) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID2529879
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C20H22N4O3S2/c1-23(2)29(26,27)14-9-10-17(24-11-5-6-12-24)15(13-14)19(25)22-20-21-16-7-3-4-8-18(16)28-20/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,21,22,25)
InChIKeyYMKBDADQLTWAOA-UHFFFAOYSA-N
XLogP3.40
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide (CID 2529879) is N-(1,3-benzothiazol-2-yl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide is CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc3ccccc3s2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is YMKBDADQLTWAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-23(2)29(26,27)14-9-10-17(24-11-5-6-12-24)15(13-14)19(25)22-20-21-16-7-3-4-8-18(16)28-20/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,21,22,25).
What are the key properties of N-(1,3-benzothiazol-2-yl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
N-(1,3-benzothiazol-2-yl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 430.56 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 2529879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).