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

C28H25FN4O5S — CID 59634967

IUPACN-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C28H25FN4O5S/c1-38-24-18-20(31-39(36,37)25-10-4-6-19-7-5-13-30-26(19)25)11-12-22(24)28(35)33-16-14-32(15-17-33)27(34)21-8-2-3-9-23(21)29/h2-13,18,31H,14-17H2,1H3
InChIKeyPWKMWLMCEMMDCW-UHFFFAOYSA-N
MW548.60 g/mol
LogP3.78
Rot. Bonds6

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

N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide (PubChem CID 59634967) has the molecular formula C28H25FN4O5S and a molecular weight of 548.60 g/mol. Its IUPAC name is N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
PubChem CID59634967
Molecular FormulaC28H25FN4O5S
Molecular Weight548.60 g/mol
Exact Mass548.15
IUPAC NameN-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C28H25FN4O5S/c1-38-24-18-20(31-39(36,37)25-10-4-6-19-7-5-13-30-26(19)25)11-12-22(24)28(35)33-16-14-32(15-17-33)27(34)21-8-2-3-9-23(21)29/h2-13,18,31H,14-17H2,1H3
InChIKeyPWKMWLMCEMMDCW-UHFFFAOYSA-N
XLogP3.78
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide (CID 59634967) is N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide is COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The InChIKey is PWKMWLMCEMMDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O5S/c1-38-24-18-20(31-39(36,37)25-10-4-6-19-7-5-13-30-26(19)25)11-12-22(24)28(35)33-16-14-32(15-17-33)27(34)21-8-2-3-9-23(21)29/h2-13,18,31H,14-17H2,1H3.
What are the key properties of N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide has a molecular weight of 548.60 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).