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

C27H24FN5O4S — CID 59634893

IUPACN-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ncccc3F)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C27H24FN5O4S/c1-18-17-20(26(34)32-13-15-33(16-14-32)27(35)25-21(28)7-4-12-30-25)9-10-22(18)31-38(36,37)23-8-2-5-19-6-3-11-29-24(19)23/h2-12,17,31H,13-16H2,1H3
InChIKeyCCRFHPIQNHYOOA-UHFFFAOYSA-N
MW533.59 g/mol
LogP3.48
Rot. Bonds5

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

N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide (PubChem CID 59634893) has the molecular formula C27H24FN5O4S and a molecular weight of 533.59 g/mol. Its IUPAC name is N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
PubChem CID59634893
Molecular FormulaC27H24FN5O4S
Molecular Weight533.59 g/mol
Exact Mass533.15
IUPAC NameN-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ncccc3F)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C27H24FN5O4S/c1-18-17-20(26(34)32-13-15-33(16-14-32)27(35)25-21(28)7-4-12-30-25)9-10-22(18)31-38(36,37)23-8-2-5-19-6-3-11-29-24(19)23/h2-12,17,31H,13-16H2,1H3
InChIKeyCCRFHPIQNHYOOA-UHFFFAOYSA-N
XLogP3.48
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 53.48
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]-2-methylphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide (CID 59634893) is N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide is Cc1cc(C(=O)N2CCN(C(=O)c3ncccc3F)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The InChIKey is CCRFHPIQNHYOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4S/c1-18-17-20(26(34)32-13-15-33(16-14-32)27(35)25-21(28)7-4-12-30-25)9-10-22(18)31-38(36,37)23-8-2-5-19-6-3-11-29-24(19)23/h2-12,17,31H,13-16H2,1H3.
What are the key properties of N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide has a molecular weight of 533.59 g/mol, XLogP of 3.48, 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]-2-methylphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).