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

C21H21N5O4S2 — CID 146530023

IUPAC5-(2,1,3-benzothiadiazol-5-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESCOc1ccccc1CNC(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3nsnc3c1)C2
InChIInChI=1S/C21H21N5O4S2/c1-30-20-5-3-2-4-14(20)9-22-21(27)25-10-15-12-26(13-16(15)11-25)32(28,29)17-6-7-18-19(8-17)24-31-23-18/h2-8H,9-13H2,1H3,(H,22,27)
InChIKeyOWRXMIHEPATAPB-UHFFFAOYSA-N
MW471.56 g/mol
LogP2.23
Rot. Bonds5

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

5-(2,1,3-benzothiadiazol-5-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide (PubChem CID 146530023) has the molecular formula C21H21N5O4S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 5-(2,1,3-benzothiadiazol-5-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-(2,1,3-benzothiadiazol-5-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
PubChem CID146530023
Molecular FormulaC21H21N5O4S2
Molecular Weight471.56 g/mol
Exact Mass471.10
IUPAC Name5-(2,1,3-benzothiadiazol-5-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESCOc1ccccc1CNC(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3nsnc3c1)C2
InChIInChI=1S/C21H21N5O4S2/c1-30-20-5-3-2-4-14(20)9-22-21(27)25-10-15-12-26(13-16(15)11-25)32(28,29)17-6-7-18-19(8-17)24-31-23-18/h2-8H,9-13H2,1H3,(H,22,27)
InChIKeyOWRXMIHEPATAPB-UHFFFAOYSA-N
XLogP2.23
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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)-N-[(2-fluorophenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 146530108
N-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 27517460
N-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 38150329
2-bromo-N-[(2-methoxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26734286
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 15993019
N-[(2-methoxyphenyl)methyl]-6-piperidin-1-ylsulfonylquinolin-2-amine
CID 50759706
(2S)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide
CID 92706434
(2R)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide
CID 92706435
4-(3,5-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 113108119
N-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 46652275
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2636856

Frequently Asked Questions

What is the IUPAC name of 5-(2,1,3-benzothiadiazol-5-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The IUPAC name of 5-(2,1,3-benzothiadiazol-5-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide (CID 146530023) is 5-(2,1,3-benzothiadiazol-5-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide.
What is the SMILES notation for 5-(2,1,3-benzothiadiazol-5-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The canonical SMILES for 5-(2,1,3-benzothiadiazol-5-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide is COc1ccccc1CNC(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3nsnc3c1)C2.
What is the InChIKey of 5-(2,1,3-benzothiadiazol-5-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The InChIKey is OWRXMIHEPATAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S2/c1-30-20-5-3-2-4-14(20)9-22-21(27)25-10-15-12-26(13-16(15)11-25)32(28,29)17-6-7-18-19(8-17)24-31-23-18/h2-8H,9-13H2,1H3,(H,22,27).
What are the key properties of 5-(2,1,3-benzothiadiazol-5-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
5-(2,1,3-benzothiadiazol-5-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,1,3-benzothiadiazol-5-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide is sourced from PubChem (CID 146530023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).