N-[3-fluoro-4-[4-(oxane-4-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C26H27FN4O5S — CID 71467790

IUPACN-[3-fluoro-4-[4-(oxane-4-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1F)N1CCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C26H27FN4O5S/c27-22-17-20(29-37(34,35)23-5-1-3-18-4-2-10-28-24(18)23)6-7-21(22)26(33)31-13-11-30(12-14-31)25(32)19-8-15-36-16-9-19/h1-7,10,17,19,29H,8-9,11-16H2
InChIKeyBFQRYNHPFPJYHD-UHFFFAOYSA-N
MW526.59 g/mol
LogP2.89
Rot. Bonds5

About N-[3-fluoro-4-[4-(oxane-4-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[3-fluoro-4-[4-(oxane-4-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 71467790) has the molecular formula C26H27FN4O5S and a molecular weight of 526.59 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-(oxane-4-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[4-(oxane-4-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID71467790
Molecular FormulaC26H27FN4O5S
Molecular Weight526.59 g/mol
Exact Mass526.17
IUPAC NameN-[3-fluoro-4-[4-(oxane-4-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1F)N1CCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C26H27FN4O5S/c27-22-17-20(29-37(34,35)23-5-1-3-18-4-2-10-28-24(18)23)6-7-21(22)26(33)31-13-11-30(12-14-31)25(32)19-8-15-36-16-9-19/h1-7,10,17,19,29H,8-9,11-16H2
InChIKeyBFQRYNHPFPJYHD-UHFFFAOYSA-N
XLogP2.89
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[4-(oxane-4-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[3-fluoro-4-[4-(oxane-4-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 71467790) is N-[3-fluoro-4-[4-(oxane-4-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[3-fluoro-4-[4-(oxane-4-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[3-fluoro-4-[4-(oxane-4-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1F)N1CCN(C(=O)C2CCOCC2)CC1.
What is the InChIKey of N-[3-fluoro-4-[4-(oxane-4-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is BFQRYNHPFPJYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O5S/c27-22-17-20(29-37(34,35)23-5-1-3-18-4-2-10-28-24(18)23)6-7-21(22)26(33)31-13-11-30(12-14-31)25(32)19-8-15-36-16-9-19/h1-7,10,17,19,29H,8-9,11-16H2.
What are the key properties of N-[3-fluoro-4-[4-(oxane-4-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[3-fluoro-4-[4-(oxane-4-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 526.59 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[4-(oxane-4-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 71467790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).