N-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid

C28H33F6N5O5S — CID 158809613

IUPACN-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(C)c1nc(NCC2CCC(CNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32F3N5O3S.C2HF3O2/c1-3-34(2)24-22-6-4-5-7-23(22)32-25(33-24)30-16-18-8-10-19(11-9-18)17-31-38(35,36)21-14-12-20(13-15-21)37-26(27,28)29;3-2(4,5)1(6)7/h4-7,12-15,18-19,31H,3,8-11,16-17H2,1-2H3,(H,30,32,33);(H,6,7)
InChIKeyLKMATLMAXCPLGS-UHFFFAOYSA-N
MW665.66 g/mol
LogP5.81
Rot. Bonds10

About N-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 158809613) has the molecular formula C28H33F6N5O5S and a molecular weight of 665.66 g/mol. Its IUPAC name is N-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID158809613
Molecular FormulaC28H33F6N5O5S
Molecular Weight665.66 g/mol
Exact Mass665.21
IUPAC NameN-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(C)c1nc(NCC2CCC(CNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32F3N5O3S.C2HF3O2/c1-3-34(2)24-22-6-4-5-7-23(22)32-25(33-24)30-16-18-8-10-19(11-9-18)17-31-38(35,36)21-14-12-20(13-15-21)37-26(27,28)29;3-2(4,5)1(6)7/h4-7,12-15,18-19,31H,3,8-11,16-17H2,1-2H3,(H,30,32,33);(H,6,7)
InChIKeyLKMATLMAXCPLGS-UHFFFAOYSA-N
XLogP5.81
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.66
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 159862743
N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane
CID 159875689
4-tert-butyl-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 159445488
N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-chlorobenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 160929617
4-bromo-N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 160749785
N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-methyl-2-(trifluoromethoxy)benzenesulfonamide
CID 59818434
[4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium
CID 142229870
3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 158077538
N-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 158439299
3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 162311073
tert-butyl N-[[2-[[4-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]carbamate;2,2,2-trifluoroacetic acid
CID 161063254
4-N,4-N-dimethyl-2-N-[[4-[[[2-(trifluoromethoxy)phenyl]sulfanylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
CID 163916490

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 158809613) is N-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid is CCN(C)c1nc(NCC2CCC(CNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is LKMATLMAXCPLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O3S.C2HF3O2/c1-3-34(2)24-22-6-4-5-7-23(22)32-25(33-24)30-16-18-8-10-19(11-9-18)17-31-38(35,36)21-14-12-20(13-15-21)37-26(27,28)29;3-2(4,5)1(6)7/h4-7,12-15,18-19,31H,3,8-11,16-17H2,1-2H3,(H,30,32,33);(H,6,7).
What are the key properties of N-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 665.66 g/mol, XLogP of 5.81, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158809613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).