4-bromo-N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C28H35BrF3N5O4S — CID 160749785

IUPAC4-bromo-N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)Nc1nc(NCC2CCC(CNS(=O)(=O)c3ccc(Br)cc3)CC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34BrN5O2S.C2HF3O2/c1-26(2,3)32-24-22-6-4-5-7-23(22)30-25(31-24)28-16-18-8-10-19(11-9-18)17-29-35(33,34)21-14-12-20(27)13-15-21;3-2(4,5)1(6)7/h4-7,12-15,18-19,29H,8-11,16-17H2,1-3H3,(H2,28,30,31,32);(H,6,7)
InChIKeyIFFXMVVWPGCNNP-UHFFFAOYSA-N
MW674.58 g/mol
LogP6.43
Rot. Bonds8

About 4-bromo-N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

4-bromo-N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 160749785) has the molecular formula C28H35BrF3N5O4S and a molecular weight of 674.58 g/mol. Its IUPAC name is 4-bromo-N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-bromo-N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID160749785
Molecular FormulaC28H35BrF3N5O4S
Molecular Weight674.58 g/mol
Exact Mass673.15
IUPAC Name4-bromo-N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)Nc1nc(NCC2CCC(CNS(=O)(=O)c3ccc(Br)cc3)CC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34BrN5O2S.C2HF3O2/c1-26(2,3)32-24-22-6-4-5-7-23(22)30-25(31-24)28-16-18-8-10-19(11-9-18)17-29-35(33,34)21-14-12-20(27)13-15-21;3-2(4,5)1(6)7/h4-7,12-15,18-19,29H,8-11,16-17H2,1-3H3,(H2,28,30,31,32);(H,6,7)
InChIKeyIFFXMVVWPGCNNP-UHFFFAOYSA-N
XLogP6.43
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.58
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-chlorobenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 160929617
4-tert-butyl-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 159445488
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
N-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 158439299
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
N-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 158809613
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-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 162333496
N-[[4-[[[4-(3-fluoroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 157090916
[4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite
CID 71213390

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-bromo-N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 160749785) is 4-bromo-N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-bromo-N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-bromo-N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is CC(C)(C)Nc1nc(NCC2CCC(CNS(=O)(=O)c3ccc(Br)cc3)CC2)nc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-bromo-N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is IFFXMVVWPGCNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN5O2S.C2HF3O2/c1-26(2,3)32-24-22-6-4-5-7-23(22)30-25(31-24)28-16-18-8-10-19(11-9-18)17-29-35(33,34)21-14-12-20(27)13-15-21;3-2(4,5)1(6)7/h4-7,12-15,18-19,29H,8-11,16-17H2,1-3H3,(H2,28,30,31,32);(H,6,7).
What are the key properties of 4-bromo-N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
4-bromo-N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 674.58 g/mol, XLogP of 6.43, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160749785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).