3a-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one

C23H25N3O4S2 — CID 16573674

IUPAC3a-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C34CCC(=O)N3c3ccccc3S4)CC2)cc1C
InChIInChI=1S/C23H25N3O4S2/c1-16-7-8-18(15-17(16)2)32(29,30)25-13-11-24(12-14-25)22(28)23-10-9-21(27)26(23)19-5-3-4-6-20(19)31-23/h3-8,15H,9-14H2,1-2H3
InChIKeyIHAMAODGNGCONJ-UHFFFAOYSA-N
MW471.60 g/mol
LogP2.77
Rot. Bonds3

About 3a-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one

3a-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one (PubChem CID 16573674) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 3a-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one.

Molecular Properties

Compound Name3a-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
PubChem CID16573674
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Name3a-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C34CCC(=O)N3c3ccccc3S4)CC2)cc1C
InChIInChI=1S/C23H25N3O4S2/c1-16-7-8-18(15-17(16)2)32(29,30)25-13-11-24(12-14-25)22(28)23-10-9-21(27)26(23)19-5-3-4-6-20(19)31-23/h3-8,15H,9-14H2,1-2H3
InChIKeyIHAMAODGNGCONJ-UHFFFAOYSA-N
XLogP2.77
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS)-3a-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
CID 27698924
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 98416438
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 42924794
(3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 27698851
(3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2088768
(1-aminocyclopentyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119265754
N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 16573811
5-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42908208
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one
CID 60529173
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81103770
(2,4-dichlorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27562835
1-(3,4-dimethylphenyl)sulfonyl-4-(2-propan-2-ylphenyl)piperazine
CID 113076142

Frequently Asked Questions

What is the IUPAC name of 3a-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
The IUPAC name of 3a-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one (CID 16573674) is 3a-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one.
What is the SMILES notation for 3a-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
The canonical SMILES for 3a-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C34CCC(=O)N3c3ccccc3S4)CC2)cc1C.
What is the InChIKey of 3a-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
The InChIKey is IHAMAODGNGCONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-16-7-8-18(15-17(16)2)32(29,30)25-13-11-24(12-14-25)22(28)23-10-9-21(27)26(23)19-5-3-4-6-20(19)31-23/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 3a-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
3a-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one has a molecular weight of 471.60 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one is sourced from PubChem (CID 16573674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).