[4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium

C25H33N6O4S+ — CID 142229870

IUPAC[4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc(S(=O)(=O)NCC2CCC(CNc3nc(N(C)C)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C25H33N6O4S/c1-30(2)24-22-6-4-5-7-23(22)28-25(29-24)26-16-18-8-10-19(11-9-18)17-27-36(33,34)21-14-12-20(13-15-21)31(32)35-3/h4-7,12-15,18-19,27H,8-11,16-17H2,1-3H3,(H,26,28,29)/q+1
InChIKeyQGFXGKAGUBHJRU-UHFFFAOYSA-N
MW513.64 g/mol
LogP3.86
Rot. Bonds10

About [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium

[4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium (PubChem CID 142229870) has the molecular formula C25H33N6O4S+ and a molecular weight of 513.64 g/mol. Its IUPAC name is [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium
PubChem CID142229870
Molecular FormulaC25H33N6O4S+
Molecular Weight513.64 g/mol
Exact Mass513.23
IUPAC Name[4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc(S(=O)(=O)NCC2CCC(CNc3nc(N(C)C)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C25H33N6O4S/c1-30(2)24-22-6-4-5-7-23(22)28-25(29-24)26-16-18-8-10-19(11-9-18)17-27-36(33,34)21-14-12-20(13-15-21)31(32)35-3/h4-7,12-15,18-19,27H,8-11,16-17H2,1-3H3,(H,26,28,29)/q+1
InChIKeyQGFXGKAGUBHJRU-UHFFFAOYSA-N
XLogP3.86
TPSA116.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium with MolForge

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Related Compounds

N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-methyl-2-(trifluoromethoxy)benzenesulfonamide
CID 59818434
4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 68850271
N-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 158809613
4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
CID 142230861
tert-butyl N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]carbamate
CID 68846239
N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]cyclohexanecarboxamide
CID 142228752
4-N,4-N-dimethyl-2-N-[[4-[[(5-methyl-2,3-dihydro-1H-imidazol-4-yl)methylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
CID 142229651
5-bromo-6-chloro-N-methylpyridine-3-sulfonamide;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 142228889
4-tert-butyl-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 159445488
5-(dimethylamino)-N-[[4-[[[4-[methyl(2-pyridin-2-ylethyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;methane
CID 158820258
N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane
CID 159875689
4-N,4-N-dimethyl-2-N-[[4-[[[2-(trifluoromethoxy)phenyl]sulfanylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
CID 163916490

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium?
The IUPAC name of [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium (CID 142229870) is [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium.
What is the SMILES notation for [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium?
The canonical SMILES for [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium is CO[N+](=O)c1ccc(S(=O)(=O)NCC2CCC(CNc3nc(N(C)C)c4ccccc4n3)CC2)cc1.
What is the InChIKey of [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium?
The InChIKey is QGFXGKAGUBHJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N6O4S/c1-30(2)24-22-6-4-5-7-23(22)28-25(29-24)26-16-18-8-10-19(11-9-18)17-27-36(33,34)21-14-12-20(13-15-21)31(32)35-3/h4-7,12-15,18-19,27H,8-11,16-17H2,1-3H3,(H,26,28,29)/q+1.
What are the key properties of [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium?
[4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium has a molecular weight of 513.64 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium is sourced from PubChem (CID 142229870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).