N-[4-[4-[[2-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H26F2N4O4S — CID 59634823

IUPACN-[4-[4-[[2-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(Cc2ccccc2OC(F)F)CC1
InChIInChI=1S/C28H26F2N4O4S/c29-28(30)38-24-8-2-1-5-22(24)19-33-15-17-34(18-16-33)27(35)21-10-12-23(13-11-21)32-39(36,37)25-9-3-6-20-7-4-14-31-26(20)25/h1-14,28,32H,15-19H2
InChIKeyLIFNGDYDCSDJOQ-UHFFFAOYSA-N
MW552.60 g/mol
LogP4.59
Rot. Bonds8

About N-[4-[4-[[2-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[[2-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59634823) has the molecular formula C28H26F2N4O4S and a molecular weight of 552.60 g/mol. Its IUPAC name is N-[4-[4-[[2-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[[2-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID59634823
Molecular FormulaC28H26F2N4O4S
Molecular Weight552.60 g/mol
Exact Mass552.16
IUPAC NameN-[4-[4-[[2-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(Cc2ccccc2OC(F)F)CC1
InChIInChI=1S/C28H26F2N4O4S/c29-28(30)38-24-8-2-1-5-22(24)19-33-15-17-34(18-16-33)27(35)21-10-12-23(13-11-21)32-39(36,37)25-9-3-6-20-7-4-14-31-26(20)25/h1-14,28,32H,15-19H2
InChIKeyLIFNGDYDCSDJOQ-UHFFFAOYSA-N
XLogP4.59
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[2-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[[2-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59634823) is N-[4-[4-[[2-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[[2-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[[2-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(Cc2ccccc2OC(F)F)CC1.
What is the InChIKey of N-[4-[4-[[2-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is LIFNGDYDCSDJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O4S/c29-28(30)38-24-8-2-1-5-22(24)19-33-15-17-34(18-16-33)27(35)21-10-12-23(13-11-21)32-39(36,37)25-9-3-6-20-7-4-14-31-26(20)25/h1-14,28,32H,15-19H2.
What are the key properties of N-[4-[4-[[2-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[[2-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 552.60 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[2-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).