2,3,4,5,6-pentafluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide

C28H20F5N5O2S — CID 87631430

IUPAC2,3,4,5,6-pentafluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCNc1ncnc2ccc(-c3cccc(CN(Cc4ccccn4)S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)c3)cc12
InChIInChI=1S/C28H20F5N5O2S/c1-34-28-20-12-18(8-9-21(20)36-15-37-28)17-6-4-5-16(11-17)13-38(14-19-7-2-3-10-35-19)41(39,40)27-25(32)23(30)22(29)24(31)26(27)33/h2-12,15H,13-14H2,1H3,(H,34,36,37)
InChIKeyMXTRYRJCSGGPHG-UHFFFAOYSA-N
MW585.56 g/mol
LogP5.82
Rot. Bonds8

About 2,3,4,5,6-pentafluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide

2,3,4,5,6-pentafluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 87631430) has the molecular formula C28H20F5N5O2S and a molecular weight of 585.56 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID87631430
Molecular FormulaC28H20F5N5O2S
Molecular Weight585.56 g/mol
Exact Mass585.13
IUPAC Name2,3,4,5,6-pentafluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCNc1ncnc2ccc(-c3cccc(CN(Cc4ccccn4)S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)c3)cc12
InChIInChI=1S/C28H20F5N5O2S/c1-34-28-20-12-18(8-9-21(20)36-15-37-28)17-6-4-5-16(11-17)13-38(14-19-7-2-3-10-35-19)41(39,40)27-25(32)23(30)22(29)24(31)26(27)33/h2-12,15H,13-14H2,1H3,(H,34,36,37)
InChIKeyMXTRYRJCSGGPHG-UHFFFAOYSA-N
XLogP5.82
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.56
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 87631430) is 2,3,4,5,6-pentafluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide is CNc1ncnc2ccc(-c3cccc(CN(Cc4ccccn4)S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)c3)cc12.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is MXTRYRJCSGGPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F5N5O2S/c1-34-28-20-12-18(8-9-21(20)36-15-37-28)17-6-4-5-16(11-17)13-38(14-19-7-2-3-10-35-19)41(39,40)27-25(32)23(30)22(29)24(31)26(27)33/h2-12,15H,13-14H2,1H3,(H,34,36,37).
What are the key properties of 2,3,4,5,6-pentafluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
2,3,4,5,6-pentafluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 585.56 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 87631430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).