N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane

C24H31F3N6O3S — CID 159875689

IUPACN-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane
SMILESC.NNc1nc(NCC2CCC(CNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12
InChIInChI=1S/C23H27F3N6O3S.CH4/c24-23(25,26)35-17-9-11-18(12-10-17)36(33,34)29-14-16-7-5-15(6-8-16)13-28-22-30-20-4-2-1-3-19(20)21(31-22)32-27;/h1-4,9-12,15-16,29H,5-8,13-14,27H2,(H2,28,30,31,32);1H4
InChIKeyNSWLCQCKNFBHLC-UHFFFAOYSA-N
MW540.61 g/mol
LogP4.65
Rot. Bonds9

About N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane

N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane (PubChem CID 159875689) has the molecular formula C24H31F3N6O3S and a molecular weight of 540.61 g/mol. Its IUPAC name is N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane.

Molecular Properties

Compound NameN-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane
PubChem CID159875689
Molecular FormulaC24H31F3N6O3S
Molecular Weight540.61 g/mol
Exact Mass540.21
IUPAC NameN-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane
SMILESC.NNc1nc(NCC2CCC(CNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12
InChIInChI=1S/C23H27F3N6O3S.CH4/c24-23(25,26)35-17-9-11-18(12-10-17)36(33,34)29-14-16-7-5-15(6-8-16)13-28-22-30-20-4-2-1-3-19(20)21(31-22)32-27;/h1-4,9-12,15-16,29H,5-8,13-14,27H2,(H2,28,30,31,32);1H4
InChIKeyNSWLCQCKNFBHLC-UHFFFAOYSA-N
XLogP4.65
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane with MolForge

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Related Compounds

N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide;methane
CID 158498341
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-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 158809613
4-tert-butyl-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 159445488
[4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite
CID 71213390
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-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 158439299
N-[[4-[[[4-[(1-benzylpiperidin-4-yl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;methane
CID 160606134
3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 158077538
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
3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 162311073

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane?
The IUPAC name of N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane (CID 159875689) is N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane.
What is the SMILES notation for N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane?
The canonical SMILES for N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane is C.NNc1nc(NCC2CCC(CNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.
What is the InChIKey of N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane?
The InChIKey is NSWLCQCKNFBHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O3S.CH4/c24-23(25,26)35-17-9-11-18(12-10-17)36(33,34)29-14-16-7-5-15(6-8-16)13-28-22-30-20-4-2-1-3-19(20)21(31-22)32-27;/h1-4,9-12,15-16,29H,5-8,13-14,27H2,(H2,28,30,31,32);1H4.
What are the key properties of N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane?
N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane has a molecular weight of 540.61 g/mol, XLogP of 4.65, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane is sourced from PubChem (CID 159875689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).