4-[[5-[4-[[4-(4,4,4-trifluorobutan-2-yl)-1,2,5-thiadiazol-3-yl]oxy]oxolan-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide

C20H21F3N6O4S2 — CID 177135645

IUPAC4-[[5-[4-[[4-(4,4,4-trifluorobutan-2-yl)-1,2,5-thiadiazol-3-yl]oxy]oxolan-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC(CC(F)(F)F)c1nsnc1OC1COC(c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2)C1
InChIInChI=1S/C20H21F3N6O4S2/c1-11(7-20(21,22)23)17-18(29-34-28-17)33-14-6-16(32-10-14)12-8-25-19(26-9-12)27-13-2-4-15(5-3-13)35(24,30)31/h2-5,8-9,11,14,16H,6-7,10H2,1H3,(H2,24,30,31)(H,25,26,27)
InChIKeyCGSPCUXZNNSVNO-UHFFFAOYSA-N
MW530.55 g/mol
LogP3.68
Rot. Bonds8

About 4-[[5-[4-[[4-(4,4,4-trifluorobutan-2-yl)-1,2,5-thiadiazol-3-yl]oxy]oxolan-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[5-[4-[[4-(4,4,4-trifluorobutan-2-yl)-1,2,5-thiadiazol-3-yl]oxy]oxolan-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 177135645) has the molecular formula C20H21F3N6O4S2 and a molecular weight of 530.55 g/mol. Its IUPAC name is 4-[[5-[4-[[4-(4,4,4-trifluorobutan-2-yl)-1,2,5-thiadiazol-3-yl]oxy]oxolan-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[4-[[4-(4,4,4-trifluorobutan-2-yl)-1,2,5-thiadiazol-3-yl]oxy]oxolan-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID177135645
Molecular FormulaC20H21F3N6O4S2
Molecular Weight530.55 g/mol
Exact Mass530.10
IUPAC Name4-[[5-[4-[[4-(4,4,4-trifluorobutan-2-yl)-1,2,5-thiadiazol-3-yl]oxy]oxolan-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC(CC(F)(F)F)c1nsnc1OC1COC(c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2)C1
InChIInChI=1S/C20H21F3N6O4S2/c1-11(7-20(21,22)23)17-18(29-34-28-17)33-14-6-16(32-10-14)12-8-25-19(26-9-12)27-13-2-4-15(5-3-13)35(24,30)31/h2-5,8-9,11,14,16H,6-7,10H2,1H3,(H2,24,30,31)(H,25,26,27)
InChIKeyCGSPCUXZNNSVNO-UHFFFAOYSA-N
XLogP3.68
TPSA142.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[[5-[4-[[4-(4,4,4-trifluorobutan-2-yl)-1,2,5-thiadiazol-3-yl]oxy]oxolan-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[[4-(4,4,4-trifluorobutan-2-yl)-1,2,5-thiadiazol-3-yl]oxy]oxolan-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-[4-[[4-(4,4,4-trifluorobutan-2-yl)-1,2,5-thiadiazol-3-yl]oxy]oxolan-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 177135645) is 4-[[5-[4-[[4-(4,4,4-trifluorobutan-2-yl)-1,2,5-thiadiazol-3-yl]oxy]oxolan-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-[4-[[4-(4,4,4-trifluorobutan-2-yl)-1,2,5-thiadiazol-3-yl]oxy]oxolan-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-[4-[[4-(4,4,4-trifluorobutan-2-yl)-1,2,5-thiadiazol-3-yl]oxy]oxolan-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide is CC(CC(F)(F)F)c1nsnc1OC1COC(c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2)C1.
What is the InChIKey of 4-[[5-[4-[[4-(4,4,4-trifluorobutan-2-yl)-1,2,5-thiadiazol-3-yl]oxy]oxolan-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is CGSPCUXZNNSVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O4S2/c1-11(7-20(21,22)23)17-18(29-34-28-17)33-14-6-16(32-10-14)12-8-25-19(26-9-12)27-13-2-4-15(5-3-13)35(24,30)31/h2-5,8-9,11,14,16H,6-7,10H2,1H3,(H2,24,30,31)(H,25,26,27).
What are the key properties of 4-[[5-[4-[[4-(4,4,4-trifluorobutan-2-yl)-1,2,5-thiadiazol-3-yl]oxy]oxolan-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-[4-[[4-(4,4,4-trifluorobutan-2-yl)-1,2,5-thiadiazol-3-yl]oxy]oxolan-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 530.55 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-[[4-(4,4,4-trifluorobutan-2-yl)-1,2,5-thiadiazol-3-yl]oxy]oxolan-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 177135645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).