3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

C17H14ClF3N4O3S — CID 52934341

IUPAC3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3ccc(Cl)cc23)c1
InChIInChI=1S/C17H14ClF3N4O3S/c1-22-29(26,27)11-3-5-15(28-8-17(19,20)21)14(7-11)25-16-12-6-10(18)2-4-13(12)23-9-24-16/h2-7,9,22H,8H2,1H3,(H,23,24,25)
InChIKeyNNAKJMXAONFOQR-UHFFFAOYSA-N
MW446.84 g/mol
LogP3.88
Rot. Bonds6

About 3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 52934341) has the molecular formula C17H14ClF3N4O3S and a molecular weight of 446.84 g/mol. Its IUPAC name is 3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID52934341
Molecular FormulaC17H14ClF3N4O3S
Molecular Weight446.84 g/mol
Exact Mass446.04
IUPAC Name3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3ccc(Cl)cc23)c1
InChIInChI=1S/C17H14ClF3N4O3S/c1-22-29(26,27)11-3-5-15(28-8-17(19,20)21)14(7-11)25-16-12-6-10(18)2-4-13(12)23-9-24-16/h2-7,9,22H,8H2,1H3,(H,23,24,25)
InChIKeyNNAKJMXAONFOQR-UHFFFAOYSA-N
XLogP3.88
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.84
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 52934341) is 3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3ccc(Cl)cc23)c1.
What is the InChIKey of 3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is NNAKJMXAONFOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O3S/c1-22-29(26,27)11-3-5-15(28-8-17(19,20)21)14(7-11)25-16-12-6-10(18)2-4-13(12)23-9-24-16/h2-7,9,22H,8H2,1H3,(H,23,24,25).
What are the key properties of 3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 446.84 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 52934341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).