N-[4-[4-[(2,5-dihydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C27H26N4O5S — CID 59635196

IUPACN-[4-[4-[(2,5-dihydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(Cc2cc(O)ccc2O)CC1
InChIInChI=1S/C27H26N4O5S/c32-23-10-11-24(33)21(17-23)18-30-13-15-31(16-14-30)27(34)20-6-8-22(9-7-20)29-37(35,36)25-5-1-3-19-4-2-12-28-26(19)25/h1-12,17,29,32-33H,13-16,18H2
InChIKeyKVCCJGAUQRFJFU-UHFFFAOYSA-N
MW518.60 g/mol
LogP3.40
Rot. Bonds6

About N-[4-[4-[(2,5-dihydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[(2,5-dihydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59635196) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[4-[4-[(2,5-dihydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(2,5-dihydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID59635196
Molecular FormulaC27H26N4O5S
Molecular Weight518.60 g/mol
Exact Mass518.16
IUPAC NameN-[4-[4-[(2,5-dihydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(Cc2cc(O)ccc2O)CC1
InChIInChI=1S/C27H26N4O5S/c32-23-10-11-24(33)21(17-23)18-30-13-15-31(16-14-30)27(34)20-6-8-22(9-7-20)29-37(35,36)25-5-1-3-19-4-2-12-28-26(19)25/h1-12,17,29,32-33H,13-16,18H2
InChIKeyKVCCJGAUQRFJFU-UHFFFAOYSA-N
XLogP3.40
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2,5-dihydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(2,5-dihydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59635196) is N-[4-[4-[(2,5-dihydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(2,5-dihydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(2,5-dihydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(Cc2cc(O)ccc2O)CC1.
What is the InChIKey of N-[4-[4-[(2,5-dihydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is KVCCJGAUQRFJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S/c32-23-10-11-24(33)21(17-23)18-30-13-15-31(16-14-30)27(34)20-6-8-22(9-7-20)29-37(35,36)25-5-1-3-19-4-2-12-28-26(19)25/h1-12,17,29,32-33H,13-16,18H2.
What are the key properties of N-[4-[4-[(2,5-dihydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[(2,5-dihydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 518.60 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2,5-dihydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59635196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).