N-[[3-[[7-ethenyl-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]phenyl]methylidene]methanesulfonamide

C24H26N4O4S — CID 175922699

IUPACN-[[3-[[7-ethenyl-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]phenyl]methylidene]methanesulfonamide
SMILESC=Cc1ccc2cnc(Nc3cccc(C=NS(C)(=O)=O)c3)nc2c1OC1CCC(O)CC1
InChIInChI=1S/C24H26N4O4S/c1-3-17-7-8-18-15-25-24(27-19-6-4-5-16(13-19)14-26-33(2,30)31)28-22(18)23(17)32-21-11-9-20(29)10-12-21/h3-8,13-15,20-21,29H,1,9-12H2,2H3,(H,25,27,28)
InChIKeySVFBTJZQBUMGDB-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.08
Rot. Bonds7

About N-[[3-[[7-ethenyl-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]phenyl]methylidene]methanesulfonamide

N-[[3-[[7-ethenyl-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]phenyl]methylidene]methanesulfonamide (PubChem CID 175922699) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-[[3-[[7-ethenyl-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]phenyl]methylidene]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[[7-ethenyl-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]phenyl]methylidene]methanesulfonamide
PubChem CID175922699
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC NameN-[[3-[[7-ethenyl-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]phenyl]methylidene]methanesulfonamide
SMILESC=Cc1ccc2cnc(Nc3cccc(C=NS(C)(=O)=O)c3)nc2c1OC1CCC(O)CC1
InChIInChI=1S/C24H26N4O4S/c1-3-17-7-8-18-15-25-24(27-19-6-4-5-16(13-19)14-26-33(2,30)31)28-22(18)23(17)32-21-11-9-20(29)10-12-21/h3-8,13-15,20-21,29H,1,9-12H2,2H3,(H,25,27,28)
InChIKeySVFBTJZQBUMGDB-UHFFFAOYSA-N
XLogP4.08
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[7-ethenyl-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]phenyl]methylidene]methanesulfonamide?
The IUPAC name of N-[[3-[[7-ethenyl-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]phenyl]methylidene]methanesulfonamide (CID 175922699) is N-[[3-[[7-ethenyl-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]phenyl]methylidene]methanesulfonamide.
What is the SMILES notation for N-[[3-[[7-ethenyl-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]phenyl]methylidene]methanesulfonamide?
The canonical SMILES for N-[[3-[[7-ethenyl-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]phenyl]methylidene]methanesulfonamide is C=Cc1ccc2cnc(Nc3cccc(C=NS(C)(=O)=O)c3)nc2c1OC1CCC(O)CC1.
What is the InChIKey of N-[[3-[[7-ethenyl-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]phenyl]methylidene]methanesulfonamide?
The InChIKey is SVFBTJZQBUMGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-3-17-7-8-18-15-25-24(27-19-6-4-5-16(13-19)14-26-33(2,30)31)28-22(18)23(17)32-21-11-9-20(29)10-12-21/h3-8,13-15,20-21,29H,1,9-12H2,2H3,(H,25,27,28).
What are the key properties of N-[[3-[[7-ethenyl-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]phenyl]methylidene]methanesulfonamide?
N-[[3-[[7-ethenyl-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]phenyl]methylidene]methanesulfonamide has a molecular weight of 466.56 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[7-ethenyl-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]phenyl]methylidene]methanesulfonamide is sourced from PubChem (CID 175922699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).