N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide

C29H28F4N4O2S — CID 68942873

IUPACN-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)Nc1ncnc2ccc(-c3ccc(F)c(CN(C4CC4)S(=O)(=O)c4cccc(C(F)(F)F)c4)c3)cc12
InChIInChI=1S/C29H28F4N4O2S/c1-28(2,3)36-27-24-14-19(8-12-26(24)34-17-35-27)18-7-11-25(30)20(13-18)16-37(22-9-10-22)40(38,39)23-6-4-5-21(15-23)29(31,32)33/h4-8,11-15,17,22H,9-10,16H2,1-3H3,(H,34,35,36)
InChIKeyPIWUEILMSYPYCB-UHFFFAOYSA-N
MW572.63 g/mol
LogP7.02
Rot. Bonds7

About N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide

N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 68942873) has the molecular formula C29H28F4N4O2S and a molecular weight of 572.63 g/mol. Its IUPAC name is N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID68942873
Molecular FormulaC29H28F4N4O2S
Molecular Weight572.63 g/mol
Exact Mass572.19
IUPAC NameN-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)Nc1ncnc2ccc(-c3ccc(F)c(CN(C4CC4)S(=O)(=O)c4cccc(C(F)(F)F)c4)c3)cc12
InChIInChI=1S/C29H28F4N4O2S/c1-28(2,3)36-27-24-14-19(8-12-26(24)34-17-35-27)18-7-11-25(30)20(13-18)16-37(22-9-10-22)40(38,39)23-6-4-5-21(15-23)29(31,32)33/h4-8,11-15,17,22H,9-10,16H2,1-3H3,(H,34,35,36)
InChIKeyPIWUEILMSYPYCB-UHFFFAOYSA-N
XLogP7.02
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide (CID 68942873) is N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide is CC(C)(C)Nc1ncnc2ccc(-c3ccc(F)c(CN(C4CC4)S(=O)(=O)c4cccc(C(F)(F)F)c4)c3)cc12.
What is the InChIKey of N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PIWUEILMSYPYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N4O2S/c1-28(2,3)36-27-24-14-19(8-12-26(24)34-17-35-27)18-7-11-25(30)20(13-18)16-37(22-9-10-22)40(38,39)23-6-4-5-21(15-23)29(31,32)33/h4-8,11-15,17,22H,9-10,16H2,1-3H3,(H,34,35,36).
What are the key properties of N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide?
N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 572.63 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(tert-butylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 68942873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).