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

C21H20FN3O4S2 — CID 27698924

IUPAC(3aS)-3a-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
SMILESO=C1CC[C@@]2(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)Sc3ccccc3N12
InChIInChI=1S/C21H20FN3O4S2/c22-15-5-7-16(8-6-15)31(28,29)24-13-11-23(12-14-24)20(27)21-10-9-19(26)25(21)17-3-1-2-4-18(17)30-21/h1-8H,9-14H2/t21-/m0/s1
InChIKeyIPYBWLGVOOAZAU-NRFANRHFSA-N
MW461.54 g/mol
LogP2.29
Rot. Bonds3

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

(3aS)-3a-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one (PubChem CID 27698924) has the molecular formula C21H20FN3O4S2 and a molecular weight of 461.54 g/mol. Its IUPAC name is (3aS)-3a-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one.

Molecular Properties

Compound Name(3aS)-3a-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
PubChem CID27698924
Molecular FormulaC21H20FN3O4S2
Molecular Weight461.54 g/mol
Exact Mass461.09
IUPAC Name(3aS)-3a-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
SMILESO=C1CC[C@@]2(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)Sc3ccccc3N12
InChIInChI=1S/C21H20FN3O4S2/c22-15-5-7-16(8-6-15)31(28,29)24-13-11-23(12-14-24)20(27)21-10-9-19(26)25(21)17-3-1-2-4-18(17)30-21/h1-8H,9-14H2/t21-/m0/s1
InChIKeyIPYBWLGVOOAZAU-NRFANRHFSA-N
XLogP2.29
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3a-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
CID 16573674
[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
(3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2088768
2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid
CID 113083273
(3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 27698851
(1-aminocyclopentyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 119265625
[4-(benzenesulfonyl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclobutyl]methanone
CID 46561290
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 8924804
1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone
CID 55434824
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 31667688
(E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17378700
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154799

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
The IUPAC name of (3aS)-3a-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one (CID 27698924) is (3aS)-3a-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one.
What is the SMILES notation for (3aS)-3a-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
The canonical SMILES for (3aS)-3a-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one is O=C1CC[C@@]2(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)Sc3ccccc3N12.
What is the InChIKey of (3aS)-3a-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
The InChIKey is IPYBWLGVOOAZAU-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20FN3O4S2/c22-15-5-7-16(8-6-15)31(28,29)24-13-11-23(12-14-24)20(27)21-10-9-19(26)25(21)17-3-1-2-4-18(17)30-21/h1-8H,9-14H2/t21-/m0/s1.
What are the key properties of (3aS)-3a-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
(3aS)-3a-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one has a molecular weight of 461.54 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one is sourced from PubChem (CID 27698924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).