N-[3-[3-[4-fluoro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropyl]methanesulfonamide

C25H21F4N3O5S2 — CID 46213262

IUPACN-[3-[3-[4-fluoro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCS(=O)(=O)c1cccc(Oc2ccc(F)c(-c3ncnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C25H21F4N3O5S2/c1-38(33,34)32-11-4-12-39(35,36)18-6-2-5-16(13-18)37-17-9-10-22(26)20(14-17)23-19-7-3-8-21(25(27,28)29)24(19)31-15-30-23/h2-3,5-10,13-15,32H,4,11-12H2,1H3
InChIKeyKTQWDCBBNHOFLM-UHFFFAOYSA-N
MW583.59 g/mol
LogP4.96
Rot. Bonds9

About N-[3-[3-[4-fluoro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropyl]methanesulfonamide

N-[3-[3-[4-fluoro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropyl]methanesulfonamide (PubChem CID 46213262) has the molecular formula C25H21F4N3O5S2 and a molecular weight of 583.59 g/mol. Its IUPAC name is N-[3-[3-[4-fluoro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[4-fluoro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropyl]methanesulfonamide
PubChem CID46213262
Molecular FormulaC25H21F4N3O5S2
Molecular Weight583.59 g/mol
Exact Mass583.09
IUPAC NameN-[3-[3-[4-fluoro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCS(=O)(=O)c1cccc(Oc2ccc(F)c(-c3ncnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C25H21F4N3O5S2/c1-38(33,34)32-11-4-12-39(35,36)18-6-2-5-16(13-18)37-17-9-10-22(26)20(14-17)23-19-7-3-8-21(25(27,28)29)24(19)31-15-30-23/h2-3,5-10,13-15,32H,4,11-12H2,1H3
InChIKeyKTQWDCBBNHOFLM-UHFFFAOYSA-N
XLogP4.96
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-fluoro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropyl]methanesulfonamide?
The IUPAC name of N-[3-[3-[4-fluoro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropyl]methanesulfonamide (CID 46213262) is N-[3-[3-[4-fluoro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-[4-fluoro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-[4-fluoro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropyl]methanesulfonamide is CS(=O)(=O)NCCCS(=O)(=O)c1cccc(Oc2ccc(F)c(-c3ncnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of N-[3-[3-[4-fluoro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropyl]methanesulfonamide?
The InChIKey is KTQWDCBBNHOFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O5S2/c1-38(33,34)32-11-4-12-39(35,36)18-6-2-5-16(13-18)37-17-9-10-22(26)20(14-17)23-19-7-3-8-21(25(27,28)29)24(19)31-15-30-23/h2-3,5-10,13-15,32H,4,11-12H2,1H3.
What are the key properties of N-[3-[3-[4-fluoro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropyl]methanesulfonamide?
N-[3-[3-[4-fluoro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropyl]methanesulfonamide has a molecular weight of 583.59 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-fluoro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropyl]methanesulfonamide is sourced from PubChem (CID 46213262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).