1,1,1-trifluoro-N-[4-(2-phenylquinazolin-4-yl)oxyphenyl]methanesulfonamide

C21H14F3N3O3S — CID 139753839

IUPAC1,1,1-trifluoro-N-[4-(2-phenylquinazolin-4-yl)oxyphenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccc(Oc2nc(-c3ccccc3)nc3ccccc23)cc1)C(F)(F)F
InChIInChI=1S/C21H14F3N3O3S/c22-21(23,24)31(28,29)27-15-10-12-16(13-11-15)30-20-17-8-4-5-9-18(17)25-19(26-20)14-6-2-1-3-7-14/h1-13,27H
InChIKeyVRQZIPZCOTWBNQ-UHFFFAOYSA-N
MW445.42 g/mol
LogP5.35
Rot. Bonds5

About 1,1,1-trifluoro-N-[4-(2-phenylquinazolin-4-yl)oxyphenyl]methanesulfonamide

1,1,1-trifluoro-N-[4-(2-phenylquinazolin-4-yl)oxyphenyl]methanesulfonamide (PubChem CID 139753839) has the molecular formula C21H14F3N3O3S and a molecular weight of 445.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-(2-phenylquinazolin-4-yl)oxyphenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[4-(2-phenylquinazolin-4-yl)oxyphenyl]methanesulfonamide
PubChem CID139753839
Molecular FormulaC21H14F3N3O3S
Molecular Weight445.42 g/mol
Exact Mass445.07
IUPAC Name1,1,1-trifluoro-N-[4-(2-phenylquinazolin-4-yl)oxyphenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccc(Oc2nc(-c3ccccc3)nc3ccccc23)cc1)C(F)(F)F
InChIInChI=1S/C21H14F3N3O3S/c22-21(23,24)31(28,29)27-15-10-12-16(13-11-15)30-20-17-8-4-5-9-18(17)25-19(26-20)14-6-2-1-3-7-14/h1-13,27H
InChIKeyVRQZIPZCOTWBNQ-UHFFFAOYSA-N
XLogP5.35
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-pyridin-4-ylquinazolin-4-yl)oxybenzoate
CID 1383405
2-pyridin-4-yl-4-(4-pyridin-4-ylsulfanylphenoxy)quinazoline
CID 47092307
N-[4-[(4-chloro-1,2,5-thiadiazol-3-yl)oxy]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 139753885
4-(4-bromophenoxy)-2-pyridin-4-ylquinazoline
CID 31525234
N-(4-phenoxyphenyl)-2-phenylquinazolin-4-amine
CID 11567274
2-pyridin-3-yl-4-pyridin-3-yloxyquinazoline
CID 4793706
2-phenyl-4-[1-[4-(trifluoromethyl)phenyl]ethenoxy]quinazoline
CID 132573440
N-[4-(6-chloropyridazin-3-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide
CID 13050847
1,1,2,2,2-pentafluoro-N-(4-methoxyphenyl)ethanesulfonamide
CID 129295019
5-(4-fluorophenoxy)-3-phenyl-6-(trifluoromethyl)-1,2,4-triazine
CID 6411594
1-(4-ethoxyphenyl)-3-[4-[4-(3-methylphenoxy)quinazolin-2-yl]phenyl]thiourea
CID 73355295
1,1,1-trifluoro-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]methanesulfonamide
CID 20703811

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-(2-phenylquinazolin-4-yl)oxyphenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[4-(2-phenylquinazolin-4-yl)oxyphenyl]methanesulfonamide (CID 139753839) is 1,1,1-trifluoro-N-[4-(2-phenylquinazolin-4-yl)oxyphenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[4-(2-phenylquinazolin-4-yl)oxyphenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[4-(2-phenylquinazolin-4-yl)oxyphenyl]methanesulfonamide is O=S(=O)(Nc1ccc(Oc2nc(-c3ccccc3)nc3ccccc23)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[4-(2-phenylquinazolin-4-yl)oxyphenyl]methanesulfonamide?
The InChIKey is VRQZIPZCOTWBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3S/c22-21(23,24)31(28,29)27-15-10-12-16(13-11-15)30-20-17-8-4-5-9-18(17)25-19(26-20)14-6-2-1-3-7-14/h1-13,27H.
What are the key properties of 1,1,1-trifluoro-N-[4-(2-phenylquinazolin-4-yl)oxyphenyl]methanesulfonamide?
1,1,1-trifluoro-N-[4-(2-phenylquinazolin-4-yl)oxyphenyl]methanesulfonamide has a molecular weight of 445.42 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[4-(2-phenylquinazolin-4-yl)oxyphenyl]methanesulfonamide is sourced from PubChem (CID 139753839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).