4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide

C24H25BrF3N5O3S — CID 142229858

IUPAC4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCNc1nc(NC=C2CCC(CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIInChI=1S/C24H25BrF3N5O3S/c1-29-22-18-4-2-3-5-19(18)32-23(33-22)30-13-15-6-8-16(9-7-15)14-31-37(34,35)21-11-10-17(25)12-20(21)36-24(26,27)28/h2-5,10-13,16,31H,6-9,14H2,1H3,(H2,29,30,32,33)/b15-13-
InChIKeyMULCZZPFHKMOHW-SQFISAMPSA-N
MW600.46 g/mol
LogP5.80
Rot. Bonds8

About 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide

4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 142229858) has the molecular formula C24H25BrF3N5O3S and a molecular weight of 600.46 g/mol. Its IUPAC name is 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID142229858
Molecular FormulaC24H25BrF3N5O3S
Molecular Weight600.46 g/mol
Exact Mass599.08
IUPAC Name4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCNc1nc(NC=C2CCC(CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIInChI=1S/C24H25BrF3N5O3S/c1-29-22-18-4-2-3-5-19(18)32-23(33-22)30-13-15-6-8-16(9-7-15)14-31-37(34,35)21-11-10-17(25)12-20(21)36-24(26,27)28/h2-5,10-13,16,31H,6-9,14H2,1H3,(H2,29,30,32,33)/b15-13-
InChIKeyMULCZZPFHKMOHW-SQFISAMPSA-N
XLogP5.80
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.46
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-methyl-2-(trifluoromethoxy)benzenesulfonamide
CID 59818434
3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 158077538
4-tert-butyl-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 159445488
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-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane
CID 159875689
N-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 158439299
4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3768511
4-N-(cyclopentylmethyl)-2-N-methylquinazoline-2,4-diamine
CID 80783719
4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 74227940
N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 159862743
4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]naphthalene-1-carboxylic acid
CID 174461910
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
CID 3688444

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 142229858) is 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide is CNc1nc(NC=C2CCC(CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12.
What is the InChIKey of 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is MULCZZPFHKMOHW-SQFISAMPSA-N. The full InChI is InChI=1S/C24H25BrF3N5O3S/c1-29-22-18-4-2-3-5-19(18)32-23(33-22)30-13-15-6-8-16(9-7-15)14-31-37(34,35)21-11-10-17(25)12-20(21)36-24(26,27)28/h2-5,10-13,16,31H,6-9,14H2,1H3,(H2,29,30,32,33)/b15-13-.
What are the key properties of 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide?
4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 600.46 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methylidene]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 142229858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).