N-[4-[4-(3,5-difluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide

C28H21F5N4O5S — CID 57410091

IUPACN-[4-[4-(3,5-difluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1cc(F)cc(F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C28H21F5N4O5S/c29-20-13-19(14-21(30)16-20)27(39)37-11-9-36(10-12-37)26(38)18-6-7-22(23(15-18)42-28(31,32)33)35-43(40,41)24-5-1-3-17-4-2-8-34-25(17)24/h1-8,13-16,35H,9-12H2
InChIKeyQZWPMRHFEGIZQY-UHFFFAOYSA-N
MW620.56 g/mol
LogP4.81
Rot. Bonds6

About N-[4-[4-(3,5-difluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide

N-[4-[4-(3,5-difluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (PubChem CID 57410091) has the molecular formula C28H21F5N4O5S and a molecular weight of 620.56 g/mol. Its IUPAC name is N-[4-[4-(3,5-difluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3,5-difluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
PubChem CID57410091
Molecular FormulaC28H21F5N4O5S
Molecular Weight620.56 g/mol
Exact Mass620.12
IUPAC NameN-[4-[4-(3,5-difluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1cc(F)cc(F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C28H21F5N4O5S/c29-20-13-19(14-21(30)16-20)27(39)37-11-9-36(10-12-37)26(38)18-6-7-22(23(15-18)42-28(31,32)33)35-43(40,41)24-5-1-3-17-4-2-8-34-25(17)24/h1-8,13-16,35H,9-12H2
InChIKeyQZWPMRHFEGIZQY-UHFFFAOYSA-N
XLogP4.81
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,5-difluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(3,5-difluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (CID 57410091) is N-[4-[4-(3,5-difluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(3,5-difluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(3,5-difluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is O=C(c1cc(F)cc(F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(OC(F)(F)F)c2)CC1.
What is the InChIKey of N-[4-[4-(3,5-difluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The InChIKey is QZWPMRHFEGIZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F5N4O5S/c29-20-13-19(14-21(30)16-20)27(39)37-11-9-36(10-12-37)26(38)18-6-7-22(23(15-18)42-28(31,32)33)35-43(40,41)24-5-1-3-17-4-2-8-34-25(17)24/h1-8,13-16,35H,9-12H2.
What are the key properties of N-[4-[4-(3,5-difluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
N-[4-[4-(3,5-difluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide has a molecular weight of 620.56 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,5-difluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57410091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).