N-[[4-[[[4-[(1-benzylpiperidin-4-yl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;methane

C35H46N6O2S — CID 160606134

IUPACN-[[4-[[[4-[(1-benzylpiperidin-4-yl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;methane
SMILESC.O=S(=O)(NCC1CCC(CNc2nc(NC3CCN(Cc4ccccc4)CC3)c3ccccc3n2)CC1)c1ccccc1
InChIInChI=1S/C34H42N6O2S.CH4/c41-43(42,30-11-5-2-6-12-30)36-24-27-17-15-26(16-18-27)23-35-34-38-32-14-8-7-13-31(32)33(39-34)37-29-19-21-40(22-20-29)25-28-9-3-1-4-10-28;/h1-14,26-27,29,36H,15-25H2,(H2,35,37,38,39);1H4
InChIKeyREWVBGSZXQZDEE-UHFFFAOYSA-N
MW614.86 g/mol
LogP6.54
Rot. Bonds11

About N-[[4-[[[4-[(1-benzylpiperidin-4-yl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;methane

N-[[4-[[[4-[(1-benzylpiperidin-4-yl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;methane (PubChem CID 160606134) has the molecular formula C35H46N6O2S and a molecular weight of 614.86 g/mol. Its IUPAC name is N-[[4-[[[4-[(1-benzylpiperidin-4-yl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;methane.

Molecular Properties

Compound NameN-[[4-[[[4-[(1-benzylpiperidin-4-yl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;methane
PubChem CID160606134
Molecular FormulaC35H46N6O2S
Molecular Weight614.86 g/mol
Exact Mass614.34
IUPAC NameN-[[4-[[[4-[(1-benzylpiperidin-4-yl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;methane
SMILESC.O=S(=O)(NCC1CCC(CNc2nc(NC3CCN(Cc4ccccc4)CC3)c3ccccc3n2)CC1)c1ccccc1
InChIInChI=1S/C34H42N6O2S.CH4/c41-43(42,30-11-5-2-6-12-30)36-24-27-17-15-26(16-18-27)23-35-34-38-32-14-8-7-13-31(32)33(39-34)37-29-19-21-40(22-20-29)25-28-9-3-1-4-10-28;/h1-14,26-27,29,36H,15-25H2,(H2,35,37,38,39);1H4
InChIKeyREWVBGSZXQZDEE-UHFFFAOYSA-N
XLogP6.54
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.86
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[4-[[[4-[(1-benzylpiperidin-4-yl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;methane with MolForge

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Related Compounds

N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane
CID 159875689
N-[[5-[[(4-aminoquinazolin-2-yl)amino]methyl]-1-benzylpiperidin-2-yl]methyl]benzenesulfonamide
CID 70183084
[4-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl] hypofluorite
CID 71213390
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-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
CID 89376615
N-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride
CID 139925329
4-bromo-N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 160749785
3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 158077538
2-N-(2-aminoethyl)-4-N-(1-benzylpiperidin-4-yl)-7-methoxyquinazoline-2,4-diamine
CID 146191590
[4-[4-[(1-benzylpiperidin-4-yl)amino]quinazolin-2-yl]piperazin-1-yl]-phenylmethanone
CID 71571140
N-[(1-benzylpiperidin-4-yl)methyl]-3-fluorobenzenesulfonamide
CID 16887794

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[4-[(1-benzylpiperidin-4-yl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;methane?
The IUPAC name of N-[[4-[[[4-[(1-benzylpiperidin-4-yl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;methane (CID 160606134) is N-[[4-[[[4-[(1-benzylpiperidin-4-yl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;methane.
What is the SMILES notation for N-[[4-[[[4-[(1-benzylpiperidin-4-yl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;methane?
The canonical SMILES for N-[[4-[[[4-[(1-benzylpiperidin-4-yl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;methane is C.O=S(=O)(NCC1CCC(CNc2nc(NC3CCN(Cc4ccccc4)CC3)c3ccccc3n2)CC1)c1ccccc1.
What is the InChIKey of N-[[4-[[[4-[(1-benzylpiperidin-4-yl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;methane?
The InChIKey is REWVBGSZXQZDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O2S.CH4/c41-43(42,30-11-5-2-6-12-30)36-24-27-17-15-26(16-18-27)23-35-34-38-32-14-8-7-13-31(32)33(39-34)37-29-19-21-40(22-20-29)25-28-9-3-1-4-10-28;/h1-14,26-27,29,36H,15-25H2,(H2,35,37,38,39);1H4.
What are the key properties of N-[[4-[[[4-[(1-benzylpiperidin-4-yl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;methane?
N-[[4-[[[4-[(1-benzylpiperidin-4-yl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;methane has a molecular weight of 614.86 g/mol, XLogP of 6.54, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[4-[(1-benzylpiperidin-4-yl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;methane is sourced from PubChem (CID 160606134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).