[1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] sulfite

C21H18F3N2O5S2- — CID 89074268

IUPAC[1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] sulfite
SMILESO=S([O-])OC(=CC1CCCC1)c1cc2cc(C(F)(F)F)cnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H19F3N2O5S2/c22-21(23,24)16-11-15-12-18(19(31-32(27)28)10-14-6-4-5-7-14)26(20(15)25-13-16)33(29,30)17-8-2-1-3-9-17/h1-3,8-14H,4-7H2,(H,27,28)/p-1
InChIKeyJFVSLQVKUWITNO-UHFFFAOYSA-M
MW499.51 g/mol
LogP4.63
Rot. Bonds6

About [1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] sulfite

[1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] sulfite (PubChem CID 89074268) has the molecular formula C21H18F3N2O5S2- and a molecular weight of 499.51 g/mol. Its IUPAC name is [1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] sulfite.

Molecular Properties

Compound Name[1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] sulfite
PubChem CID89074268
Molecular FormulaC21H18F3N2O5S2-
Molecular Weight499.51 g/mol
Exact Mass499.06
IUPAC Name[1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] sulfite
SMILESO=S([O-])OC(=CC1CCCC1)c1cc2cc(C(F)(F)F)cnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H19F3N2O5S2/c22-21(23,24)16-11-15-12-18(19(31-32(27)28)10-14-6-4-5-7-14)26(20(15)25-13-16)33(29,30)17-8-2-1-3-9-17/h1-3,8-14H,4-7H2,(H,27,28)/p-1
InChIKeyJFVSLQVKUWITNO-UHFFFAOYSA-M
XLogP4.63
TPSA101.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] sulfite?
The IUPAC name of [1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] sulfite (CID 89074268) is [1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] sulfite.
What is the SMILES notation for [1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] sulfite?
The canonical SMILES for [1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] sulfite is O=S([O-])OC(=CC1CCCC1)c1cc2cc(C(F)(F)F)cnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of [1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] sulfite?
The InChIKey is JFVSLQVKUWITNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19F3N2O5S2/c22-21(23,24)16-11-15-12-18(19(31-32(27)28)10-14-6-4-5-7-14)26(20(15)25-13-16)33(29,30)17-8-2-1-3-9-17/h1-3,8-14H,4-7H2,(H,27,28)/p-1.
What are the key properties of [1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] sulfite?
[1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] sulfite has a molecular weight of 499.51 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] sulfite is sourced from PubChem (CID 89074268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).