N-[4-[dibutyl(2,3-dihydrofuran-5-yl)stannyl]butyl]-N-[2,4-dioxo-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

C30H44F3N3O6SSn — CID 150039898

IUPACN-[4-[dibutyl(2,3-dihydrofuran-5-yl)stannyl]butyl]-N-[2,4-dioxo-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCCCC[Sn](CCCC)(CCCCN(n1c(=O)[nH]c2cc(C(F)(F)F)c(C3CCCO3)cc2c1=O)S(C)(=O)=O)C1=CCCO1
InChIInChI=1S/C18H21F3N3O5S.C4H5O.2C4H9.Sn/c1-3-4-7-23(30(2,27)28)24-16(25)12-9-11(15-6-5-8-29-15)13(18(19,20)21)10-14(12)22-17(24)26;1-2-4-5-3-1;2*1-3-4-2;/h9-10,15H,1,3-8H2,2H3,(H,22,26);1H,2,4H2;2*1,3-4H2,2H3;
InChIKeyDJBGMXZFMDDVMR-UHFFFAOYSA-N
MW750.47 g/mol
LogP6.13
Rot. Bonds15

About N-[4-[dibutyl(2,3-dihydrofuran-5-yl)stannyl]butyl]-N-[2,4-dioxo-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

N-[4-[dibutyl(2,3-dihydrofuran-5-yl)stannyl]butyl]-N-[2,4-dioxo-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 150039898) has the molecular formula C30H44F3N3O6SSn and a molecular weight of 750.47 g/mol. Its IUPAC name is N-[4-[dibutyl(2,3-dihydrofuran-5-yl)stannyl]butyl]-N-[2,4-dioxo-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[dibutyl(2,3-dihydrofuran-5-yl)stannyl]butyl]-N-[2,4-dioxo-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID150039898
Molecular FormulaC30H44F3N3O6SSn
Molecular Weight750.47 g/mol
Exact Mass751.19
IUPAC NameN-[4-[dibutyl(2,3-dihydrofuran-5-yl)stannyl]butyl]-N-[2,4-dioxo-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCCCC[Sn](CCCC)(CCCCN(n1c(=O)[nH]c2cc(C(F)(F)F)c(C3CCCO3)cc2c1=O)S(C)(=O)=O)C1=CCCO1
InChIInChI=1S/C18H21F3N3O5S.C4H5O.2C4H9.Sn/c1-3-4-7-23(30(2,27)28)24-16(25)12-9-11(15-6-5-8-29-15)13(18(19,20)21)10-14(12)22-17(24)26;1-2-4-5-3-1;2*1-3-4-2;/h9-10,15H,1,3-8H2,2H3,(H,22,26);1H,2,4H2;2*1,3-4H2,2H3;
InChIKeyDJBGMXZFMDDVMR-UHFFFAOYSA-N
XLogP6.13
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.47
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[dibutyl(2,3-dihydrofuran-5-yl)stannyl]butyl]-N-[2,4-dioxo-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[4-[dibutyl(2,3-dihydrofuran-5-yl)stannyl]butyl]-N-[2,4-dioxo-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 150039898) is N-[4-[dibutyl(2,3-dihydrofuran-5-yl)stannyl]butyl]-N-[2,4-dioxo-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[dibutyl(2,3-dihydrofuran-5-yl)stannyl]butyl]-N-[2,4-dioxo-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[4-[dibutyl(2,3-dihydrofuran-5-yl)stannyl]butyl]-N-[2,4-dioxo-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is CCCC[Sn](CCCC)(CCCCN(n1c(=O)[nH]c2cc(C(F)(F)F)c(C3CCCO3)cc2c1=O)S(C)(=O)=O)C1=CCCO1.
What is the InChIKey of N-[4-[dibutyl(2,3-dihydrofuran-5-yl)stannyl]butyl]-N-[2,4-dioxo-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is DJBGMXZFMDDVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N3O5S.C4H5O.2C4H9.Sn/c1-3-4-7-23(30(2,27)28)24-16(25)12-9-11(15-6-5-8-29-15)13(18(19,20)21)10-14(12)22-17(24)26;1-2-4-5-3-1;2*1-3-4-2;/h9-10,15H,1,3-8H2,2H3,(H,22,26);1H,2,4H2;2*1,3-4H2,2H3;.
What are the key properties of N-[4-[dibutyl(2,3-dihydrofuran-5-yl)stannyl]butyl]-N-[2,4-dioxo-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
N-[4-[dibutyl(2,3-dihydrofuran-5-yl)stannyl]butyl]-N-[2,4-dioxo-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 750.47 g/mol, XLogP of 6.13, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[dibutyl(2,3-dihydrofuran-5-yl)stannyl]butyl]-N-[2,4-dioxo-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 150039898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).