(5S,7S)-5-(3,5-difluorophenyl)-N,7-difluoro-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-sulfonamide

C12H10F4N4O2S — CID 155092353

IUPAC(5S,7S)-5-(3,5-difluorophenyl)-N,7-difluoro-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-sulfonamide
SMILESCN(F)S(=O)(=O)c1nc2n(n1)[C@H](c1cc(F)cc(F)c1)C[C@@H]2F
InChIInChI=1S/C12H10F4N4O2S/c1-19(16)23(21,22)12-17-11-9(15)5-10(20(11)18-12)6-2-7(13)4-8(14)3-6/h2-4,9-10H,5H2,1H3/t9-,10-/m0/s1
InChIKeyHDDWISQNZNUYHD-UWVGGRQHSA-N
MW350.30 g/mol
LogP2.07
Rot. Bonds3

About (5S,7S)-5-(3,5-difluorophenyl)-N,7-difluoro-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-sulfonamide

(5S,7S)-5-(3,5-difluorophenyl)-N,7-difluoro-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-sulfonamide (PubChem CID 155092353) has the molecular formula C12H10F4N4O2S and a molecular weight of 350.30 g/mol. Its IUPAC name is (5S,7S)-5-(3,5-difluorophenyl)-N,7-difluoro-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-sulfonamide.

Molecular Properties

Compound Name(5S,7S)-5-(3,5-difluorophenyl)-N,7-difluoro-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-sulfonamide
PubChem CID155092353
Molecular FormulaC12H10F4N4O2S
Molecular Weight350.30 g/mol
Exact Mass350.05
IUPAC Name(5S,7S)-5-(3,5-difluorophenyl)-N,7-difluoro-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-sulfonamide
SMILESCN(F)S(=O)(=O)c1nc2n(n1)[C@H](c1cc(F)cc(F)c1)C[C@@H]2F
InChIInChI=1S/C12H10F4N4O2S/c1-19(16)23(21,22)12-17-11-9(15)5-10(20(11)18-12)6-2-7(13)4-8(14)3-6/h2-4,9-10H,5H2,1H3/t9-,10-/m0/s1
InChIKeyHDDWISQNZNUYHD-UWVGGRQHSA-N
XLogP2.07
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(3,5-difluorophenyl)-N,7-difluoro-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-sulfonamide?
The IUPAC name of (5S,7S)-5-(3,5-difluorophenyl)-N,7-difluoro-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-sulfonamide (CID 155092353) is (5S,7S)-5-(3,5-difluorophenyl)-N,7-difluoro-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-sulfonamide.
What is the SMILES notation for (5S,7S)-5-(3,5-difluorophenyl)-N,7-difluoro-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-sulfonamide?
The canonical SMILES for (5S,7S)-5-(3,5-difluorophenyl)-N,7-difluoro-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-sulfonamide is CN(F)S(=O)(=O)c1nc2n(n1)[C@H](c1cc(F)cc(F)c1)C[C@@H]2F.
What is the InChIKey of (5S,7S)-5-(3,5-difluorophenyl)-N,7-difluoro-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-sulfonamide?
The InChIKey is HDDWISQNZNUYHD-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H10F4N4O2S/c1-19(16)23(21,22)12-17-11-9(15)5-10(20(11)18-12)6-2-7(13)4-8(14)3-6/h2-4,9-10H,5H2,1H3/t9-,10-/m0/s1.
What are the key properties of (5S,7S)-5-(3,5-difluorophenyl)-N,7-difluoro-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-sulfonamide?
(5S,7S)-5-(3,5-difluorophenyl)-N,7-difluoro-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-sulfonamide has a molecular weight of 350.30 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-(3,5-difluorophenyl)-N,7-difluoro-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-sulfonamide is sourced from PubChem (CID 155092353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).