N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide

C29H27FN4O4S — CID 59634859

IUPACN-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
SMILESCc1cc(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C29H27FN4O4S/c1-20-18-23(9-12-25(20)32-39(37,38)26-6-2-4-22-5-3-13-31-28(22)26)29(36)34-16-14-33(15-17-34)27(35)19-21-7-10-24(30)11-8-21/h2-13,18,32H,14-17,19H2,1H3
InChIKeySHLKAGJBOYXKKK-UHFFFAOYSA-N
MW546.62 g/mol
LogP4.01
Rot. Bonds6

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

N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide (PubChem CID 59634859) has the molecular formula C29H27FN4O4S and a molecular weight of 546.62 g/mol. Its IUPAC name is N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
PubChem CID59634859
Molecular FormulaC29H27FN4O4S
Molecular Weight546.62 g/mol
Exact Mass546.17
IUPAC NameN-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
SMILESCc1cc(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C29H27FN4O4S/c1-20-18-23(9-12-25(20)32-39(37,38)26-6-2-4-22-5-3-13-31-28(22)26)29(36)34-16-14-33(15-17-34)27(35)19-21-7-10-24(30)11-8-21/h2-13,18,32H,14-17,19H2,1H3
InChIKeySHLKAGJBOYXKKK-UHFFFAOYSA-N
XLogP4.01
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide (CID 59634859) is N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide is Cc1cc(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The InChIKey is SHLKAGJBOYXKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4S/c1-20-18-23(9-12-25(20)32-39(37,38)26-6-2-4-22-5-3-13-31-28(22)26)29(36)34-16-14-33(15-17-34)27(35)19-21-7-10-24(30)11-8-21/h2-13,18,32H,14-17,19H2,1H3.
What are the key properties of N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide has a molecular weight of 546.62 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).