N-[4-[4-(5-fluoropyridine-3-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide

C27H24FN5O5S — CID 59634780

IUPACN-[4-[4-(5-fluoropyridine-3-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cncc(F)c3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C27H24FN5O5S/c1-38-23-15-19(26(34)32-10-12-33(13-11-32)27(35)20-14-21(28)17-29-16-20)7-8-22(23)31-39(36,37)24-6-2-4-18-5-3-9-30-25(18)24/h2-9,14-17,31H,10-13H2,1H3
InChIKeyHOHSBSUMIIEATR-UHFFFAOYSA-N
MW549.58 g/mol
LogP3.18
Rot. Bonds6

About N-[4-[4-(5-fluoropyridine-3-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide

N-[4-[4-(5-fluoropyridine-3-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide (PubChem CID 59634780) has the molecular formula C27H24FN5O5S and a molecular weight of 549.58 g/mol. Its IUPAC name is N-[4-[4-(5-fluoropyridine-3-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(5-fluoropyridine-3-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
PubChem CID59634780
Molecular FormulaC27H24FN5O5S
Molecular Weight549.58 g/mol
Exact Mass549.15
IUPAC NameN-[4-[4-(5-fluoropyridine-3-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cncc(F)c3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C27H24FN5O5S/c1-38-23-15-19(26(34)32-10-12-33(13-11-32)27(35)20-14-21(28)17-29-16-20)7-8-22(23)31-39(36,37)24-6-2-4-18-5-3-9-30-25(18)24/h2-9,14-17,31H,10-13H2,1H3
InChIKeyHOHSBSUMIIEATR-UHFFFAOYSA-N
XLogP3.18
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-fluoropyridine-3-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(5-fluoropyridine-3-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide (CID 59634780) is N-[4-[4-(5-fluoropyridine-3-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(5-fluoropyridine-3-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(5-fluoropyridine-3-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide is COc1cc(C(=O)N2CCN(C(=O)c3cncc(F)c3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-[4-[4-(5-fluoropyridine-3-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide?
The InChIKey is HOHSBSUMIIEATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O5S/c1-38-23-15-19(26(34)32-10-12-33(13-11-32)27(35)20-14-21(28)17-29-16-20)7-8-22(23)31-39(36,37)24-6-2-4-18-5-3-9-30-25(18)24/h2-9,14-17,31H,10-13H2,1H3.
What are the key properties of N-[4-[4-(5-fluoropyridine-3-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide?
N-[4-[4-(5-fluoropyridine-3-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide has a molecular weight of 549.58 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-fluoropyridine-3-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).