N-(1-methoxypropan-2-yl)-4-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzenesulfonamide

C19H19F3N4O3S — CID 146082664

IUPACN-(1-methoxypropan-2-yl)-4-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzenesulfonamide
SMILESCOCC(C)NS(=O)(=O)c1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1
InChIInChI=1S/C19H19F3N4O3S/c1-12(11-29-2)26-30(27,28)14-9-7-13(8-10-14)23-17-15-5-3-4-6-16(15)24-18(25-17)19(20,21)22/h3-10,12,26H,11H2,1-2H3,(H,23,24,25)
InChIKeySCXCZGRHAHLWIE-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.71
Rot. Bonds7

About N-(1-methoxypropan-2-yl)-4-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzenesulfonamide

N-(1-methoxypropan-2-yl)-4-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzenesulfonamide (PubChem CID 146082664) has the molecular formula C19H19F3N4O3S and a molecular weight of 440.45 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-4-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-4-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzenesulfonamide
PubChem CID146082664
Molecular FormulaC19H19F3N4O3S
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC NameN-(1-methoxypropan-2-yl)-4-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzenesulfonamide
SMILESCOCC(C)NS(=O)(=O)c1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1
InChIInChI=1S/C19H19F3N4O3S/c1-12(11-29-2)26-30(27,28)14-9-7-13(8-10-14)23-17-15-5-3-4-6-16(15)24-18(25-17)19(20,21)22/h3-10,12,26H,11H2,1-2H3,(H,23,24,25)
InChIKeySCXCZGRHAHLWIE-UHFFFAOYSA-N
XLogP3.71
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-4-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-(1-methoxypropan-2-yl)-4-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzenesulfonamide (CID 146082664) is N-(1-methoxypropan-2-yl)-4-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-4-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(1-methoxypropan-2-yl)-4-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzenesulfonamide is COCC(C)NS(=O)(=O)c1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1.
What is the InChIKey of N-(1-methoxypropan-2-yl)-4-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzenesulfonamide?
The InChIKey is SCXCZGRHAHLWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3S/c1-12(11-29-2)26-30(27,28)14-9-7-13(8-10-14)23-17-15-5-3-4-6-16(15)24-18(25-17)19(20,21)22/h3-10,12,26H,11H2,1-2H3,(H,23,24,25).
What are the key properties of N-(1-methoxypropan-2-yl)-4-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzenesulfonamide?
N-(1-methoxypropan-2-yl)-4-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzenesulfonamide has a molecular weight of 440.45 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-4-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 146082664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).