2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline

C19H13F3N4O3S — CID 89421910

IUPAC2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline
SMILESN#Cc1cnc2ccc(C(=O)c3c(F)c(F)cc(CCCNS(=O)O)c3F)cc2n1
InChIInChI=1S/C19H13F3N4O3S/c20-13-6-10(2-1-5-25-30(28)29)17(21)16(18(13)22)19(27)11-3-4-14-15(7-11)26-12(8-23)9-24-14/h3-4,6-7,9,25H,1-2,5H2,(H,28,29)
InChIKeyPQSPTYQHAYGVPN-UHFFFAOYSA-N
MW434.40 g/mol
LogP2.81
Rot. Bonds7

About 2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline

2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline (PubChem CID 89421910) has the molecular formula C19H13F3N4O3S and a molecular weight of 434.40 g/mol. Its IUPAC name is 2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline.

Molecular Properties

Compound Name2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline
PubChem CID89421910
Molecular FormulaC19H13F3N4O3S
Molecular Weight434.40 g/mol
Exact Mass434.07
IUPAC Name2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline
SMILESN#Cc1cnc2ccc(C(=O)c3c(F)c(F)cc(CCCNS(=O)O)c3F)cc2n1
InChIInChI=1S/C19H13F3N4O3S/c20-13-6-10(2-1-5-25-30(28)29)17(21)16(18(13)22)19(27)11-3-4-14-15(7-11)26-12(8-23)9-24-14/h3-4,6-7,9,25H,1-2,5H2,(H,28,29)
InChIKeyPQSPTYQHAYGVPN-UHFFFAOYSA-N
XLogP2.81
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline?
The IUPAC name of 2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline (CID 89421910) is 2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline.
What is the SMILES notation for 2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline?
The canonical SMILES for 2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline is N#Cc1cnc2ccc(C(=O)c3c(F)c(F)cc(CCCNS(=O)O)c3F)cc2n1.
What is the InChIKey of 2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline?
The InChIKey is PQSPTYQHAYGVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O3S/c20-13-6-10(2-1-5-25-30(28)29)17(21)16(18(13)22)19(27)11-3-4-14-15(7-11)26-12(8-23)9-24-14/h3-4,6-7,9,25H,1-2,5H2,(H,28,29).
What are the key properties of 2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline?
2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline has a molecular weight of 434.40 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline is sourced from PubChem (CID 89421910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).