N-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride

C31H32ClN5O2S — CID 139925329

IUPACN-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1CCC(Nc2nc(Nc3ccccc3)c3ccccc3n2)CC1)c1cccc2ccccc12
InChIInChI=1S/C31H31N5O2S.ClH/c37-39(38,29-16-8-10-23-9-4-5-13-26(23)29)32-21-22-17-19-25(20-18-22)34-31-35-28-15-7-6-14-27(28)30(36-31)33-24-11-2-1-3-12-24;/h1-16,22,25,32H,17-21H2,(H2,33,34,35,36);1H
InChIKeyXJFMYSIZNDBCRO-UHFFFAOYSA-N
MW574.15 g/mol
LogP6.90
Rot. Bonds8

About N-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride

N-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride (PubChem CID 139925329) has the molecular formula C31H32ClN5O2S and a molecular weight of 574.15 g/mol. Its IUPAC name is N-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride
PubChem CID139925329
Molecular FormulaC31H32ClN5O2S
Molecular Weight574.15 g/mol
Exact Mass573.20
IUPAC NameN-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1CCC(Nc2nc(Nc3ccccc3)c3ccccc3n2)CC1)c1cccc2ccccc12
InChIInChI=1S/C31H31N5O2S.ClH/c37-39(38,29-16-8-10-23-9-4-5-13-26(23)29)32-21-22-17-19-25(20-18-22)34-31-35-28-15-7-6-14-27(28)30(36-31)33-24-11-2-1-3-12-24;/h1-16,22,25,32H,17-21H2,(H2,33,34,35,36);1H
InChIKeyXJFMYSIZNDBCRO-UHFFFAOYSA-N
XLogP6.90
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.15
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride with MolForge

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Related Compounds

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
N-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]-2-methoxyacetamide
CID 54187986
N-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 158439299
N-[[4-[[(4-aminoquinazolin-2-yl)methylamino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
CID 139925377
[4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite
CID 71213390
N-[[4-[[[4-[(1-benzylpiperidin-4-yl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;methane
CID 160606134
N-[[4-[[(4-amino-5-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
CID 54213933
3-[[4-[[4-(4-chloroanilino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxybenzamide
CID 67718406
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-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]-2,5-dimethoxybenzenesulfonamide;methane
CID 158498341

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride?
The IUPAC name of N-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride (CID 139925329) is N-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride?
The canonical SMILES for N-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride is Cl.O=S(=O)(NCC1CCC(Nc2nc(Nc3ccccc3)c3ccccc3n2)CC1)c1cccc2ccccc12.
What is the InChIKey of N-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride?
The InChIKey is XJFMYSIZNDBCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2S.ClH/c37-39(38,29-16-8-10-23-9-4-5-13-26(23)29)32-21-22-17-19-25(20-18-22)34-31-35-28-15-7-6-14-27(28)30(36-31)33-24-11-2-1-3-12-24;/h1-16,22,25,32H,17-21H2,(H2,33,34,35,36);1H.
What are the key properties of N-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride?
N-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride has a molecular weight of 574.15 g/mol, XLogP of 6.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride is sourced from PubChem (CID 139925329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).