N-[[5-(4-chloroquinazolin-6-yl)furan-2-yl]methyl]-2-sulfonylethanamine

C15H12ClN3O3S — CID 88932679

IUPACN-[[5-(4-chloroquinazolin-6-yl)furan-2-yl]methyl]-2-sulfonylethanamine
SMILESO=S(=O)=CCNCc1ccc(-c2ccc3ncnc(Cl)c3c2)o1
InChIInChI=1S/C15H12ClN3O3S/c16-15-12-7-10(1-3-13(12)18-9-19-15)14-4-2-11(22-14)8-17-5-6-23(20)21/h1-4,6-7,9,17H,5,8H2
InChIKeyBCYSYQLTJSSHSI-UHFFFAOYSA-N
MW349.80 g/mol
LogP2.31
Rot. Bonds5

About N-[[5-(4-chloroquinazolin-6-yl)furan-2-yl]methyl]-2-sulfonylethanamine

N-[[5-(4-chloroquinazolin-6-yl)furan-2-yl]methyl]-2-sulfonylethanamine (PubChem CID 88932679) has the molecular formula C15H12ClN3O3S and a molecular weight of 349.80 g/mol. Its IUPAC name is N-[[5-(4-chloroquinazolin-6-yl)furan-2-yl]methyl]-2-sulfonylethanamine.

Molecular Properties

Compound NameN-[[5-(4-chloroquinazolin-6-yl)furan-2-yl]methyl]-2-sulfonylethanamine
PubChem CID88932679
Molecular FormulaC15H12ClN3O3S
Molecular Weight349.80 g/mol
Exact Mass349.03
IUPAC NameN-[[5-(4-chloroquinazolin-6-yl)furan-2-yl]methyl]-2-sulfonylethanamine
SMILESO=S(=O)=CCNCc1ccc(-c2ccc3ncnc(Cl)c3c2)o1
InChIInChI=1S/C15H12ClN3O3S/c16-15-12-7-10(1-3-13(12)18-9-19-15)14-4-2-11(22-14)8-17-5-6-23(20)21/h1-4,6-7,9,17H,5,8H2
InChIKeyBCYSYQLTJSSHSI-UHFFFAOYSA-N
XLogP2.31
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[(E)-prop-1-enyl]quinazolin-4-amine
CID 143782805
N-[[5-(4-chloroquinazolin-6-yl)furan-2-yl]methyl]-2,2,2-trifluoro-N-(2-methylsulfanylethyl)acetamide
CID 134410010
6-[5-[[[(E)-but-2-enyl]amino]methyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
CID 90196894
N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide
CID 71571615
N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]prop-2-en-1-amine
CID 4723665
2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenol;bis(4-methylbenzenesulfonic acid)
CID 175673715
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfinylethylamino)methyl]furan-2-yl]quinazolin-4-amine nitrate
CID 86292695
2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide
CID 51348454
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[1,1,2,2-tetradeuterio-2-(trideuteriomethylsulfinyl)ethyl]amino]methyl]furan-2-yl]quinazolin-4-amine;dihydrochloride
CID 171380869
2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl-oxosulfanium
CID 174069350
3-(4-chloroquinazolin-6-yl)prop-2-enal
CID 169460044
methane;6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-3H-quinazolin-4-one;sulfuric acid
CID 159560470

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chloroquinazolin-6-yl)furan-2-yl]methyl]-2-sulfonylethanamine?
The IUPAC name of N-[[5-(4-chloroquinazolin-6-yl)furan-2-yl]methyl]-2-sulfonylethanamine (CID 88932679) is N-[[5-(4-chloroquinazolin-6-yl)furan-2-yl]methyl]-2-sulfonylethanamine.
What is the SMILES notation for N-[[5-(4-chloroquinazolin-6-yl)furan-2-yl]methyl]-2-sulfonylethanamine?
The canonical SMILES for N-[[5-(4-chloroquinazolin-6-yl)furan-2-yl]methyl]-2-sulfonylethanamine is O=S(=O)=CCNCc1ccc(-c2ccc3ncnc(Cl)c3c2)o1.
What is the InChIKey of N-[[5-(4-chloroquinazolin-6-yl)furan-2-yl]methyl]-2-sulfonylethanamine?
The InChIKey is BCYSYQLTJSSHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3S/c16-15-12-7-10(1-3-13(12)18-9-19-15)14-4-2-11(22-14)8-17-5-6-23(20)21/h1-4,6-7,9,17H,5,8H2.
What are the key properties of N-[[5-(4-chloroquinazolin-6-yl)furan-2-yl]methyl]-2-sulfonylethanamine?
N-[[5-(4-chloroquinazolin-6-yl)furan-2-yl]methyl]-2-sulfonylethanamine has a molecular weight of 349.80 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chloroquinazolin-6-yl)furan-2-yl]methyl]-2-sulfonylethanamine is sourced from PubChem (CID 88932679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).