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

C21H22FN3O4S — CID 146530065

IUPAC5-(4-fluorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESCOc1ccccc1CNC(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C21H22FN3O4S/c1-29-20-5-3-2-4-15(20)10-23-21(26)24-11-16-13-25(14-17(16)12-24)30(27,28)19-8-6-18(22)7-9-19/h2-9H,10-14H2,1H3,(H,23,26)
InChIKeyYCBCOBOGZIEKLV-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.36
Rot. Bonds5

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

5-(4-fluorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide (PubChem CID 146530065) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
PubChem CID146530065
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name5-(4-fluorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESCOc1ccccc1CNC(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C21H22FN3O4S/c1-29-20-5-3-2-4-15(20)10-23-21(26)24-11-16-13-25(14-17(16)12-24)30(27,28)19-8-6-18(22)7-9-19/h2-9H,10-14H2,1H3,(H,23,26)
InChIKeyYCBCOBOGZIEKLV-UHFFFAOYSA-N
XLogP2.36
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2,1,3-benzothiadiazol-5-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 146530023
N-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 27517460
5-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 146530064
N-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 38150329
N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 27535125
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 45372487
N-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285534
5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 146530108
1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyphenyl)propyl]piperidine-4-carboxamide
CID 100652424
2-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 808183
N-[(4-fluorophenyl)methyl]-N'-[(2-methoxyphenyl)methyl]oxamide
CID 44996870
N-[(2-methoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 6492353

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide (CID 146530065) is 5-(4-fluorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)sulfonyl-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)c1ccc(F)cc1)C2.
What is the InChIKey of 5-(4-fluorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The InChIKey is YCBCOBOGZIEKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-29-20-5-3-2-4-15(20)10-23-21(26)24-11-16-13-25(14-17(16)12-24)30(27,28)19-8-6-18(22)7-9-19/h2-9H,10-14H2,1H3,(H,23,26).
What are the key properties of 5-(4-fluorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
5-(4-fluorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide is sourced from PubChem (CID 146530065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).