methyl 2-(3-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C15H16FN3O5S — CID 156758390

IUPACmethyl 2-(3-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCOC(=O)N1CC2=C(C1)CN(C(=O)c1ccc(S(N)(=O)=O)c(F)c1)C2
InChIInChI=1S/C15H16FN3O5S/c1-24-15(21)19-7-10-5-18(6-11(10)8-19)14(20)9-2-3-13(12(16)4-9)25(17,22)23/h2-4H,5-8H2,1H3,(H2,17,22,23)
InChIKeyWMVCZTMYCLKJHF-UHFFFAOYSA-N
MW369.37 g/mol
LogP0.31
Rot. Bonds2

About methyl 2-(3-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate

methyl 2-(3-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 156758390) has the molecular formula C15H16FN3O5S and a molecular weight of 369.37 g/mol. Its IUPAC name is methyl 2-(3-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID156758390
Molecular FormulaC15H16FN3O5S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Namemethyl 2-(3-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCOC(=O)N1CC2=C(C1)CN(C(=O)c1ccc(S(N)(=O)=O)c(F)c1)C2
InChIInChI=1S/C15H16FN3O5S/c1-24-15(21)19-7-10-5-18(6-11(10)8-19)14(20)9-2-3-13(12(16)4-9)25(17,22)23/h2-4H,5-8H2,1H3,(H2,17,22,23)
InChIKeyWMVCZTMYCLKJHF-UHFFFAOYSA-N
XLogP0.31
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 50.31
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

4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-2-fluorobenzenesulfonamide;hydrochloride
CID 120818154
2-fluoro-4-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 124594714
2-fluoro-4-[3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 119399044
3-fluoro-N,N-dimethyl-4-sulfamoylbenzamide
CID 137443191
(2R)-1-(3-fluoro-4-sulfamoylbenzoyl)pyrrolidine-2-carboxylic acid
CID 167812921
2-fluoro-5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 64723144
methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate
CID 110818577
3-fluoro-N'-hydroxy-4-sulfamoylbenzenecarboximidamide
CID 76644653
[5-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,6-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126720599
methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate
CID 61139319
[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-sulfinamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 145279523
4-(3-bromo-4-fluorobenzoyl)piperazine-1-sulfonamide
CID 103707230

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of methyl 2-(3-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 156758390) is methyl 2-(3-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for methyl 2-(3-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is COC(=O)N1CC2=C(C1)CN(C(=O)c1ccc(S(N)(=O)=O)c(F)c1)C2.
What is the InChIKey of methyl 2-(3-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is WMVCZTMYCLKJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O5S/c1-24-15(21)19-7-10-5-18(6-11(10)8-19)14(20)9-2-3-13(12(16)4-9)25(17,22)23/h2-4H,5-8H2,1H3,(H2,17,22,23).
What are the key properties of methyl 2-(3-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
methyl 2-(3-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 369.37 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 156758390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).