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

C31H31FN4O5S — CID 59635224

IUPACN-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(C(=O)C(C)(C)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H31FN4O5S/c1-31(2,22-9-11-23(32)12-10-22)30(38)36-18-16-35(17-19-36)29(37)25-14-13-24(20-26(25)41-3)34-42(39,40)27-8-4-6-21-7-5-15-33-28(21)27/h4-15,20,34H,16-19H2,1-3H3
InChIKeyIDBKZSIRHKFESM-UHFFFAOYSA-N
MW590.68 g/mol
LogP4.45
Rot. Bonds7

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

N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide (PubChem CID 59635224) has the molecular formula C31H31FN4O5S and a molecular weight of 590.68 g/mol. Its IUPAC name is N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
PubChem CID59635224
Molecular FormulaC31H31FN4O5S
Molecular Weight590.68 g/mol
Exact Mass590.20
IUPAC NameN-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(C(=O)C(C)(C)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H31FN4O5S/c1-31(2,22-9-11-23(32)12-10-22)30(38)36-18-16-35(17-19-36)29(37)25-14-13-24(20-26(25)41-3)34-42(39,40)27-8-4-6-21-7-5-15-33-28(21)27/h4-15,20,34H,16-19H2,1-3H3
InChIKeyIDBKZSIRHKFESM-UHFFFAOYSA-N
XLogP4.45
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.68
LogP ≤ 54.45
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-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide (CID 59635224) is N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide is COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(C(=O)C(C)(C)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The InChIKey is IDBKZSIRHKFESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O5S/c1-31(2,22-9-11-23(32)12-10-22)30(38)36-18-16-35(17-19-36)29(37)25-14-13-24(20-26(25)41-3)34-42(39,40)27-8-4-6-21-7-5-15-33-28(21)27/h4-15,20,34H,16-19H2,1-3H3.
What are the key properties of N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide has a molecular weight of 590.68 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59635224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).