N-(1,3-benzothiazol-2-yl)-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide

C20H20N4O4S2 — CID 45490957

IUPACN-(1,3-benzothiazol-2-yl)-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CC(C(=O)Nc3nc4ccccc4s3)CC2=O)cc1
InChIInChI=1S/C20H20N4O4S2/c1-23(2)30(27,28)15-9-7-14(8-10-15)24-12-13(11-18(24)25)19(26)22-20-21-16-5-3-4-6-17(16)29-20/h3-10,13H,11-12H2,1-2H3,(H,21,22,26)
InChIKeyKQGUKHWRGWFRCO-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.54
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide

N-(1,3-benzothiazol-2-yl)-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 45490957) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID45490957
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CC(C(=O)Nc3nc4ccccc4s3)CC2=O)cc1
InChIInChI=1S/C20H20N4O4S2/c1-23(2)30(27,28)15-9-7-14(8-10-15)24-12-13(11-18(24)25)19(26)22-20-21-16-5-3-4-6-17(16)29-20/h3-10,13H,11-12H2,1-2H3,(H,21,22,26)
InChIKeyKQGUKHWRGWFRCO-UHFFFAOYSA-N
XLogP2.54
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 1088299
1-(4-acetamidophenyl)-N-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17119982
(3S)-1-[4-(dimethylsulfamoyl)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 51721805
(3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 1088288
1-[4-(dimethylsulfamoyl)phenyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 45495588
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 8004745
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7438143
N-[4-(dimethylsulfamoyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 85025747
(3R)-N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39044150
N-cyclopropyl-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 45491488
1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792417
(3R)-N-(3-acetylphenyl)-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 51720732

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 45490957) is N-(1,3-benzothiazol-2-yl)-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide is CN(C)S(=O)(=O)c1ccc(N2CC(C(=O)Nc3nc4ccccc4s3)CC2=O)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KQGUKHWRGWFRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-23(2)30(27,28)15-9-7-14(8-10-15)24-12-13(11-18(24)25)19(26)22-20-21-16-5-3-4-6-17(16)29-20/h3-10,13H,11-12H2,1-2H3,(H,21,22,26).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 2.54, 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)-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 45490957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).