N-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid

C34H33ClF3N5O4S — CID 162333496

IUPACN-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCC1CCC(CNc2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)CC1)c1cccc2ccccc12
InChIInChI=1S/C32H32ClN5O2S.C2HF3O2/c33-25-16-18-26(19-17-25)36-31-28-9-3-4-10-29(28)37-32(38-31)34-20-22-12-14-23(15-13-22)21-35-41(39,40)30-11-5-7-24-6-1-2-8-27(24)30;3-2(4,5)1(6)7/h1-11,16-19,22-23,35H,12-15,20-21H2,(H2,34,36,37,38);(H,6,7)
InChIKeyCAQPJFCRDWIBPU-UHFFFAOYSA-N
MW700.18 g/mol
LogP8.01
Rot. Bonds9

About N-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid

N-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 162333496) has the molecular formula C34H33ClF3N5O4S and a molecular weight of 700.18 g/mol. Its IUPAC name is N-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID162333496
Molecular FormulaC34H33ClF3N5O4S
Molecular Weight700.18 g/mol
Exact Mass699.19
IUPAC NameN-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCC1CCC(CNc2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)CC1)c1cccc2ccccc12
InChIInChI=1S/C32H32ClN5O2S.C2HF3O2/c33-25-16-18-26(19-17-25)36-31-28-9-3-4-10-29(28)37-32(38-31)34-20-22-12-14-23(15-13-22)21-35-41(39,40)30-11-5-7-24-6-1-2-8-27(24)30;3-2(4,5)1(6)7/h1-11,16-19,22-23,35H,12-15,20-21H2,(H2,34,36,37,38);(H,6,7)
InChIKeyCAQPJFCRDWIBPU-UHFFFAOYSA-N
XLogP8.01
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.18
LogP ≤ 58.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 158439299
N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-chlorobenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 160929617
[4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite
CID 71213390
3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 162311073
3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 158077538
N-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride
CID 139925329
N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 159862743
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
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
2-N-[[4-[[(4-bromophenyl)sulfanylamino]methyl]cyclohexyl]methyl]-4-N-(4-chlorophenyl)quinazoline-2,4-diamine
CID 142228447

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid (CID 162333496) is N-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(NCC1CCC(CNc2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)CC1)c1cccc2ccccc12.
What is the InChIKey of N-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is CAQPJFCRDWIBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O2S.C2HF3O2/c33-25-16-18-26(19-17-25)36-31-28-9-3-4-10-29(28)37-32(38-31)34-20-22-12-14-23(15-13-22)21-35-41(39,40)30-11-5-7-24-6-1-2-8-27(24)30;3-2(4,5)1(6)7/h1-11,16-19,22-23,35H,12-15,20-21H2,(H2,34,36,37,38);(H,6,7).
What are the key properties of N-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid?
N-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 700.18 g/mol, XLogP of 8.01, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162333496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).