N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(trifluoromethoxy)benzamide

C24H25F3N4O7S — CID 10030922

IUPACN-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCCCC(NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C24H25F3N4O7S/c1-2-5-17(28-22(33)15-7-9-16(10-8-15)38-24(25,26)27)23(34)29-13-11-18-21(29)19(32)14-31(18)39(36,37)20-6-3-4-12-30(20)35/h3-4,6-10,12,17-18,21H,2,5,11,13-14H2,1H3,(H,28,33)
InChIKeyXSNRGNRULLPSDZ-UHFFFAOYSA-N
MW570.55 g/mol
LogP1.36
Rot. Bonds8

About N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(trifluoromethoxy)benzamide

N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 10030922) has the molecular formula C24H25F3N4O7S and a molecular weight of 570.55 g/mol. Its IUPAC name is N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID10030922
Molecular FormulaC24H25F3N4O7S
Molecular Weight570.55 g/mol
Exact Mass570.14
IUPAC NameN-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCCCC(NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C24H25F3N4O7S/c1-2-5-17(28-22(33)15-7-9-16(10-8-15)38-24(25,26)27)23(34)29-13-11-18-21(29)19(32)14-31(18)39(36,37)20-6-3-4-12-30(20)35/h3-4,6-10,12,17-18,21H,2,5,11,13-14H2,1H3,(H,28,33)
InChIKeyXSNRGNRULLPSDZ-UHFFFAOYSA-N
XLogP1.36
TPSA140.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.55
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(trifluoromethoxy)benzamide (CID 10030922) is N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(trifluoromethoxy)benzamide is CCCC(NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccc[n+]1[O-].
What is the InChIKey of N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is XSNRGNRULLPSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O7S/c1-2-5-17(28-22(33)15-7-9-16(10-8-15)38-24(25,26)27)23(34)29-13-11-18-21(29)19(32)14-31(18)39(36,37)20-6-3-4-12-30(20)35/h3-4,6-10,12,17-18,21H,2,5,11,13-14H2,1H3,(H,28,33).
What are the key properties of N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(trifluoromethoxy)benzamide?
N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 570.55 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 10030922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).