methyl (2S)-3-methyl-2-[[2-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanoate

C22H23F3N4O5S — CID 58797318

IUPACmethyl (2S)-3-methyl-2-[[2-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](Nc1nc(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)nc2ccccc12)C(C)C
InChIInChI=1S/C22H23F3N4O5S/c1-13(2)19(21(30)33-3)29-20-16-6-4-5-7-17(16)27-18(28-20)12-26-35(31,32)15-10-8-14(9-11-15)34-22(23,24)25/h4-11,13,19,26H,12H2,1-3H3,(H,27,28,29)/t19-/m0/s1
InChIKeyKEAVFOLQFFVAQD-IBGZPJMESA-N
MW512.51 g/mol
LogP3.62
Rot. Bonds9

About methyl (2S)-3-methyl-2-[[2-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanoate (PubChem CID 58797318) has the molecular formula C22H23F3N4O5S and a molecular weight of 512.51 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanoate
PubChem CID58797318
Molecular FormulaC22H23F3N4O5S
Molecular Weight512.51 g/mol
Exact Mass512.13
IUPAC Namemethyl (2S)-3-methyl-2-[[2-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](Nc1nc(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)nc2ccccc12)C(C)C
InChIInChI=1S/C22H23F3N4O5S/c1-13(2)19(21(30)33-3)29-20-16-6-4-5-7-17(16)27-18(28-20)12-26-35(31,32)15-10-8-14(9-11-15)34-22(23,24)25/h4-11,13,19,26H,12H2,1-3H3,(H,27,28,29)/t19-/m0/s1
InChIKeyKEAVFOLQFFVAQD-IBGZPJMESA-N
XLogP3.62
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanoate (CID 58797318) is methyl (2S)-3-methyl-2-[[2-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanoate is COC(=O)[C@@H](Nc1nc(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanoate?
The InChIKey is KEAVFOLQFFVAQD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23F3N4O5S/c1-13(2)19(21(30)33-3)29-20-16-6-4-5-7-17(16)27-18(28-20)12-26-35(31,32)15-10-8-14(9-11-15)34-22(23,24)25/h4-11,13,19,26H,12H2,1-3H3,(H,27,28,29)/t19-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanoate has a molecular weight of 512.51 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanoate is sourced from PubChem (CID 58797318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).