N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C26H22FN5O4S — CID 121290893

IUPACN-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(C(=O)c2ncccc2F)CC1
InChIInChI=1S/C26H22FN5O4S/c27-21-6-3-13-29-24(21)26(34)32-16-14-31(15-17-32)25(33)19-8-10-20(11-9-19)30-37(35,36)22-7-1-4-18-5-2-12-28-23(18)22/h1-13,30H,14-17H2
InChIKeyKMTTVGFYYOJFHU-UHFFFAOYSA-N
MW519.56 g/mol
LogP3.17
Rot. Bonds5

About N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 121290893) has the molecular formula C26H22FN5O4S and a molecular weight of 519.56 g/mol. Its IUPAC name is N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID121290893
Molecular FormulaC26H22FN5O4S
Molecular Weight519.56 g/mol
Exact Mass519.14
IUPAC NameN-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(C(=O)c2ncccc2F)CC1
InChIInChI=1S/C26H22FN5O4S/c27-21-6-3-13-29-24(21)26(34)32-16-14-31(15-17-32)25(33)19-8-10-20(11-9-19)30-37(35,36)22-7-1-4-18-5-2-12-28-23(18)22/h1-13,30H,14-17H2
InChIKeyKMTTVGFYYOJFHU-UHFFFAOYSA-N
XLogP3.17
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 53.17
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-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 121290893) is N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(C(=O)c2ncccc2F)CC1.
What is the InChIKey of N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is KMTTVGFYYOJFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O4S/c27-21-6-3-13-29-24(21)26(34)32-16-14-31(15-17-32)25(33)19-8-10-20(11-9-19)30-37(35,36)22-7-1-4-18-5-2-12-28-23(18)22/h1-13,30H,14-17H2.
What are the key properties of N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 519.56 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 121290893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).