[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate

C27H19ClF3N4O3S- — CID 170342693

IUPAC[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate
SMILESN#Cc1cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(CS(=O)[O-])cnc4c3)cc2)cc(Cl)c1OC1CC1
InChIInChI=1S/C27H20ClF3N4O3S/c28-23-11-21(9-18(12-32)26(23)38-22-6-7-22)35(15-27(29,30)31)20-4-1-16(2-5-20)17-3-8-24-25(10-17)33-13-19(34-24)14-39(36)37/h1-5,8-11,13,22H,6-7,14-15H2,(H,36,37)/p-1
InChIKeySJHVLIQJLPGALA-UHFFFAOYSA-M
MW571.99 g/mol
LogP6.44
Rot. Bonds8

About [6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate

[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate (PubChem CID 170342693) has the molecular formula C27H19ClF3N4O3S- and a molecular weight of 571.99 g/mol. Its IUPAC name is [6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate.

Molecular Properties

Compound Name[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate
PubChem CID170342693
Molecular FormulaC27H19ClF3N4O3S-
Molecular Weight571.99 g/mol
Exact Mass571.08
IUPAC Name[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate
SMILESN#Cc1cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(CS(=O)[O-])cnc4c3)cc2)cc(Cl)c1OC1CC1
InChIInChI=1S/C27H20ClF3N4O3S/c28-23-11-21(9-18(12-32)26(23)38-22-6-7-22)35(15-27(29,30)31)20-4-1-16(2-5-20)17-3-8-24-25(10-17)33-13-19(34-24)14-39(36)37/h1-5,8-11,13,22H,6-7,14-15H2,(H,36,37)/p-1
InChIKeySJHVLIQJLPGALA-UHFFFAOYSA-M
XLogP6.44
TPSA102.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.99
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate?
The IUPAC name of [6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate (CID 170342693) is [6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate.
What is the SMILES notation for [6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate?
The canonical SMILES for [6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate is N#Cc1cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(CS(=O)[O-])cnc4c3)cc2)cc(Cl)c1OC1CC1.
What is the InChIKey of [6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate?
The InChIKey is SJHVLIQJLPGALA-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H20ClF3N4O3S/c28-23-11-21(9-18(12-32)26(23)38-22-6-7-22)35(15-27(29,30)31)20-4-1-16(2-5-20)17-3-8-24-25(10-17)33-13-19(34-24)14-39(36)37/h1-5,8-11,13,22H,6-7,14-15H2,(H,36,37)/p-1.
What are the key properties of [6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate?
[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate has a molecular weight of 571.99 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate is sourced from PubChem (CID 170342693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).