N-[2-(1,1-difluoroethyl)-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide

C27H30F2N4O3S — CID 121290903

IUPACN-[2-(1,1-difluoroethyl)-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
SMILESCC(F)(F)c1cc(C(=O)N2CCN(CC3CCCO3)CC2)ccc1NS(=O)c1cccc2cccnc12
InChIInChI=1S/C27H30F2N4O3S/c1-27(28,29)22-17-20(26(34)33-14-12-32(13-15-33)18-21-7-4-16-36-21)9-10-23(22)31-37(35)24-8-2-5-19-6-3-11-30-25(19)24/h2-3,5-6,8-11,17,21,31H,4,7,12-16,18H2,1H3
InChIKeyPDDAZDOWYPHARY-UHFFFAOYSA-N
MW528.63 g/mol
LogP4.42
Rot. Bonds7

About N-[2-(1,1-difluoroethyl)-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide

N-[2-(1,1-difluoroethyl)-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide (PubChem CID 121290903) has the molecular formula C27H30F2N4O3S and a molecular weight of 528.63 g/mol. Its IUPAC name is N-[2-(1,1-difluoroethyl)-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide.

Molecular Properties

Compound NameN-[2-(1,1-difluoroethyl)-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
PubChem CID121290903
Molecular FormulaC27H30F2N4O3S
Molecular Weight528.63 g/mol
Exact Mass528.20
IUPAC NameN-[2-(1,1-difluoroethyl)-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
SMILESCC(F)(F)c1cc(C(=O)N2CCN(CC3CCCO3)CC2)ccc1NS(=O)c1cccc2cccnc12
InChIInChI=1S/C27H30F2N4O3S/c1-27(28,29)22-17-20(26(34)33-14-12-32(13-15-33)18-21-7-4-16-36-21)9-10-23(22)31-37(35)24-8-2-5-19-6-3-11-30-25(19)24/h2-3,5-6,8-11,17,21,31H,4,7,12-16,18H2,1H3
InChIKeyPDDAZDOWYPHARY-UHFFFAOYSA-N
XLogP4.42
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-difluoroethyl)-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide?
The IUPAC name of N-[2-(1,1-difluoroethyl)-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide (CID 121290903) is N-[2-(1,1-difluoroethyl)-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide.
What is the SMILES notation for N-[2-(1,1-difluoroethyl)-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide?
The canonical SMILES for N-[2-(1,1-difluoroethyl)-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide is CC(F)(F)c1cc(C(=O)N2CCN(CC3CCCO3)CC2)ccc1NS(=O)c1cccc2cccnc12.
What is the InChIKey of N-[2-(1,1-difluoroethyl)-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide?
The InChIKey is PDDAZDOWYPHARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O3S/c1-27(28,29)22-17-20(26(34)33-14-12-32(13-15-33)18-21-7-4-16-36-21)9-10-23(22)31-37(35)24-8-2-5-19-6-3-11-30-25(19)24/h2-3,5-6,8-11,17,21,31H,4,7,12-16,18H2,1H3.
What are the key properties of N-[2-(1,1-difluoroethyl)-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide?
N-[2-(1,1-difluoroethyl)-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide has a molecular weight of 528.63 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-difluoroethyl)-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide is sourced from PubChem (CID 121290903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).