N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3,4-difluoro-N-methylbenzenesulfonamide

C21H25F2N5O2S — CID 58797005

IUPACN-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3,4-difluoro-N-methylbenzenesulfonamide
SMILESCN(C)CCCNc1nc(CN(C)S(=O)(=O)c2ccc(F)c(F)c2)nc2ccccc12
InChIInChI=1S/C21H25F2N5O2S/c1-27(2)12-6-11-24-21-16-7-4-5-8-19(16)25-20(26-21)14-28(3)31(29,30)15-9-10-17(22)18(23)13-15/h4-5,7-10,13H,6,11-12,14H2,1-3H3,(H,24,25,26)
InChIKeyXYXSHSXUFBTBCN-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.09
Rot. Bonds9

About N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3,4-difluoro-N-methylbenzenesulfonamide

N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3,4-difluoro-N-methylbenzenesulfonamide (PubChem CID 58797005) has the molecular formula C21H25F2N5O2S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3,4-difluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3,4-difluoro-N-methylbenzenesulfonamide
PubChem CID58797005
Molecular FormulaC21H25F2N5O2S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC NameN-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3,4-difluoro-N-methylbenzenesulfonamide
SMILESCN(C)CCCNc1nc(CN(C)S(=O)(=O)c2ccc(F)c(F)c2)nc2ccccc12
InChIInChI=1S/C21H25F2N5O2S/c1-27(2)12-6-11-24-21-16-7-4-5-8-19(16)25-20(26-21)14-28(3)31(29,30)15-9-10-17(22)18(23)13-15/h4-5,7-10,13H,6,11-12,14H2,1-3H3,(H,24,25,26)
InChIKeyXYXSHSXUFBTBCN-UHFFFAOYSA-N
XLogP3.09
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3,4-difluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3,4-difluoro-N-methylbenzenesulfonamide (CID 58797005) is N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3,4-difluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3,4-difluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3,4-difluoro-N-methylbenzenesulfonamide is CN(C)CCCNc1nc(CN(C)S(=O)(=O)c2ccc(F)c(F)c2)nc2ccccc12.
What is the InChIKey of N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3,4-difluoro-N-methylbenzenesulfonamide?
The InChIKey is XYXSHSXUFBTBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2S/c1-27(2)12-6-11-24-21-16-7-4-5-8-19(16)25-20(26-21)14-28(3)31(29,30)15-9-10-17(22)18(23)13-15/h4-5,7-10,13H,6,11-12,14H2,1-3H3,(H,24,25,26).
What are the key properties of N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3,4-difluoro-N-methylbenzenesulfonamide?
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3,4-difluoro-N-methylbenzenesulfonamide has a molecular weight of 449.53 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3,4-difluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 58797005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).