5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide

C21H19FN4O3S2 — CID 146530108

IUPAC5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESO=C(NCc1ccccc1F)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3ncsc3c1)C2
InChIInChI=1S/C21H19FN4O3S2/c22-18-4-2-1-3-14(18)8-23-21(27)25-9-15-11-26(12-16(15)10-25)31(28,29)17-5-6-19-20(7-17)30-13-24-19/h1-7,13H,8-12H2,(H,23,27)
InChIKeyYQOWLUBPUAGNOG-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.96
Rot. Bonds4

About 5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide

5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide (PubChem CID 146530108) has the molecular formula C21H19FN4O3S2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
PubChem CID146530108
Molecular FormulaC21H19FN4O3S2
Molecular Weight458.54 g/mol
Exact Mass458.09
IUPAC Name5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESO=C(NCc1ccccc1F)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3ncsc3c1)C2
InChIInChI=1S/C21H19FN4O3S2/c22-18-4-2-1-3-14(18)8-23-21(27)25-9-15-11-26(12-16(15)10-25)31(28,29)17-5-6-19-20(7-17)30-13-24-19/h1-7,13H,8-12H2,(H,23,27)
InChIKeyYQOWLUBPUAGNOG-UHFFFAOYSA-N
XLogP2.96
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluorophenyl)methyl]-5-pyridin-2-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 152795036
5-(2,1,3-benzothiadiazol-5-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 146530023
5-(4-fluorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 146530065
[5-(1,3-benzothiazol-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5-methyl-1,2-oxazol-3-yl)methylamino]methanol
CID 146530078
N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 27535125
(2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
CID 156875806
N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
CID 108897499
N-[(2-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 110851153
N-[5-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89238441
N,4-bis[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 27534923
2-[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 138595057
N-[(2-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 51274238

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The IUPAC name of 5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide (CID 146530108) is 5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The canonical SMILES for 5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide is O=C(NCc1ccccc1F)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3ncsc3c1)C2.
What is the InChIKey of 5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The InChIKey is YQOWLUBPUAGNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S2/c22-18-4-2-1-3-14(18)8-23-21(27)25-9-15-11-26(12-16(15)10-25)31(28,29)17-5-6-19-20(7-17)30-13-24-19/h1-7,13H,8-12H2,(H,23,27).
What are the key properties of 5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide is sourced from PubChem (CID 146530108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).