4-[[8-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide

C24H20F3N7O3S — CID 67101616

IUPAC4-[[8-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cc(C(F)(F)F)cc(-c4ccc(N5CCNC(=O)C5)nc4)c3n2)cc1
InChIInChI=1S/C24H20F3N7O3S/c25-24(26,27)16-9-15-12-31-23(32-17-2-4-18(5-3-17)38(28,36)37)33-22(15)19(10-16)14-1-6-20(30-11-14)34-8-7-29-21(35)13-34/h1-6,9-12H,7-8,13H2,(H,29,35)(H2,28,36,37)(H,31,32,33)
InChIKeyPYNWKBNMBSORFU-UHFFFAOYSA-N
MW543.53 g/mol
LogP3.04
Rot. Bonds5

About 4-[[8-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide

4-[[8-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide (PubChem CID 67101616) has the molecular formula C24H20F3N7O3S and a molecular weight of 543.53 g/mol. Its IUPAC name is 4-[[8-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[8-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide
PubChem CID67101616
Molecular FormulaC24H20F3N7O3S
Molecular Weight543.53 g/mol
Exact Mass543.13
IUPAC Name4-[[8-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cc(C(F)(F)F)cc(-c4ccc(N5CCNC(=O)C5)nc4)c3n2)cc1
InChIInChI=1S/C24H20F3N7O3S/c25-24(26,27)16-9-15-12-31-23(32-17-2-4-18(5-3-17)38(28,36)37)33-22(15)19(10-16)14-1-6-20(30-11-14)34-8-7-29-21(35)13-34/h1-6,9-12H,7-8,13H2,(H,29,35)(H2,28,36,37)(H,31,32,33)
InChIKeyPYNWKBNMBSORFU-UHFFFAOYSA-N
XLogP3.04
TPSA143.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.53
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[8-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide (CID 67101616) is 4-[[8-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[8-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[8-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc3cc(C(F)(F)F)cc(-c4ccc(N5CCNC(=O)C5)nc4)c3n2)cc1.
What is the InChIKey of 4-[[8-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide?
The InChIKey is PYNWKBNMBSORFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O3S/c25-24(26,27)16-9-15-12-31-23(32-17-2-4-18(5-3-17)38(28,36)37)33-22(15)19(10-16)14-1-6-20(30-11-14)34-8-7-29-21(35)13-34/h1-6,9-12H,7-8,13H2,(H,29,35)(H2,28,36,37)(H,31,32,33).
What are the key properties of 4-[[8-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide?
4-[[8-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide has a molecular weight of 543.53 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)quinazolin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67101616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).