N-(2-fluorophenyl)-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-sulfonamide

C26H21FN4O2S2 — CID 68945972

IUPACN-(2-fluorophenyl)-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-sulfonamide
SMILESCNc1ncnc2ccc(-c3cccc(CN(c4ccccc4F)S(=O)(=O)c4cccs4)c3)cc12
InChIInChI=1S/C26H21FN4O2S2/c1-28-26-21-15-20(11-12-23(21)29-17-30-26)19-7-4-6-18(14-19)16-31(24-9-3-2-8-22(24)27)35(32,33)25-10-5-13-34-25/h2-15,17H,16H2,1H3,(H,28,29,30)
InChIKeyOQWIUDOHVKQZHZ-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.93
Rot. Bonds7

About N-(2-fluorophenyl)-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-sulfonamide

N-(2-fluorophenyl)-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-sulfonamide (PubChem CID 68945972) has the molecular formula C26H21FN4O2S2 and a molecular weight of 504.61 g/mol. Its IUPAC name is N-(2-fluorophenyl)-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-sulfonamide
PubChem CID68945972
Molecular FormulaC26H21FN4O2S2
Molecular Weight504.61 g/mol
Exact Mass504.11
IUPAC NameN-(2-fluorophenyl)-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-sulfonamide
SMILESCNc1ncnc2ccc(-c3cccc(CN(c4ccccc4F)S(=O)(=O)c4cccs4)c3)cc12
InChIInChI=1S/C26H21FN4O2S2/c1-28-26-21-15-20(11-12-23(21)29-17-30-26)19-7-4-6-18(14-19)16-31(24-9-3-2-8-22(24)27)35(32,33)25-10-5-13-34-25/h2-15,17H,16H2,1H3,(H,28,29,30)
InChIKeyOQWIUDOHVKQZHZ-UHFFFAOYSA-N
XLogP5.93
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-sulfonamide?
The IUPAC name of N-(2-fluorophenyl)-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-sulfonamide (CID 68945972) is N-(2-fluorophenyl)-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-(2-fluorophenyl)-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-(2-fluorophenyl)-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-sulfonamide is CNc1ncnc2ccc(-c3cccc(CN(c4ccccc4F)S(=O)(=O)c4cccs4)c3)cc12.
What is the InChIKey of N-(2-fluorophenyl)-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-sulfonamide?
The InChIKey is OQWIUDOHVKQZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2S2/c1-28-26-21-15-20(11-12-23(21)29-17-30-26)19-7-4-6-18(14-19)16-31(24-9-3-2-8-22(24)27)35(32,33)25-10-5-13-34-25/h2-15,17H,16H2,1H3,(H,28,29,30).
What are the key properties of N-(2-fluorophenyl)-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-sulfonamide?
N-(2-fluorophenyl)-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-sulfonamide has a molecular weight of 504.61 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 68945972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).