N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid

C32H33F6N5O6S — CID 159862743

IUPACN-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(Nc2nc(NCC3CCC(CNS(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)nc3ccccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H32F3N5O4S.C2HF3O2/c1-41-24-6-4-5-22(17-24)36-28-26-7-2-3-8-27(26)37-29(38-28)34-18-20-9-11-21(12-10-20)19-35-43(39,40)25-15-13-23(14-16-25)42-30(31,32)33;3-2(4,5)1(6)7/h2-8,13-17,20-21,35H,9-12,18-19H2,1H3,(H2,34,36,37,38);(H,6,7)
InChIKeyIGMQNJBPTZMQGV-UHFFFAOYSA-N
MW729.70 g/mol
LogP7.11
Rot. Bonds11

About N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 159862743) has the molecular formula C32H33F6N5O6S and a molecular weight of 729.70 g/mol. Its IUPAC name is N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID159862743
Molecular FormulaC32H33F6N5O6S
Molecular Weight729.70 g/mol
Exact Mass729.21
IUPAC NameN-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(Nc2nc(NCC3CCC(CNS(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)nc3ccccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H32F3N5O4S.C2HF3O2/c1-41-24-6-4-5-22(17-24)36-28-26-7-2-3-8-27(26)37-29(38-28)34-18-20-9-11-21(12-10-20)19-35-43(39,40)25-15-13-23(14-16-25)42-30(31,32)33;3-2(4,5)1(6)7/h2-8,13-17,20-21,35H,9-12,18-19H2,1H3,(H2,34,36,37,38);(H,6,7)
InChIKeyIGMQNJBPTZMQGV-UHFFFAOYSA-N
XLogP7.11
TPSA151.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.70
LogP ≤ 57.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 162311073
N-[[4-[[[4-(3-fluoroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 157090916
N-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 158809613
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
3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 158077538
N-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 162333496
N-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 158439299
[4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite
CID 71213390
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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 159862743) is N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1cccc(Nc2nc(NCC3CCC(CNS(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)nc3ccccc23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is IGMQNJBPTZMQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O4S.C2HF3O2/c1-41-24-6-4-5-22(17-24)36-28-26-7-2-3-8-27(26)37-29(38-28)34-18-20-9-11-21(12-10-20)19-35-43(39,40)25-15-13-23(14-16-25)42-30(31,32)33;3-2(4,5)1(6)7/h2-8,13-17,20-21,35H,9-12,18-19H2,1H3,(H2,34,36,37,38);(H,6,7).
What are the key properties of N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 729.70 g/mol, XLogP of 7.11, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159862743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).