N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]phenyl]-6-[8-[4-[4-(oxan-3-ylmethyl)piperazine-1-carbonyl]phenyl]sulfonylquinolin-3-yl]quinoline-8-sulfonamide

C52H57N7O8S2 — CID 123791100

IUPACN-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]phenyl]-6-[8-[4-[4-(oxan-3-ylmethyl)piperazine-1-carbonyl]phenyl]sulfonylquinolin-3-yl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(S(=O)(=O)c2cccc3cc(-c4cc(S(=O)(=O)Nc5ccc(C(=O)N6CCN(CC7CCCCO7)CC6)cc5)c5ncccc5c4)cnc23)cc1)N1CCN(CC2CCCOC2)CC1
InChIInChI=1S/C52H57N7O8S2/c60-51(59-26-22-57(23-27-59)35-45-9-1-2-29-67-45)38-11-15-44(16-12-38)55-69(64,65)48-32-42(30-41-8-4-19-53-50(41)48)43-31-40-7-3-10-47(49(40)54-33-43)68(62,63)46-17-13-39(14-18-46)52(61)58-24-20-56(21-25-58)34-37-6-5-28-66-36-37/h3-4,7-8,10-19,30-33,37,45,55H,1-2,5-6,9,20-29,34-36H2
InChIKeyWFSCPIFMXTVYBS-UHFFFAOYSA-N
MW972.20 g/mol
LogP6.59
Rot. Bonds12

About N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]phenyl]-6-[8-[4-[4-(oxan-3-ylmethyl)piperazine-1-carbonyl]phenyl]sulfonylquinolin-3-yl]quinoline-8-sulfonamide

N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]phenyl]-6-[8-[4-[4-(oxan-3-ylmethyl)piperazine-1-carbonyl]phenyl]sulfonylquinolin-3-yl]quinoline-8-sulfonamide (PubChem CID 123791100) has the molecular formula C52H57N7O8S2 and a molecular weight of 972.20 g/mol. Its IUPAC name is N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]phenyl]-6-[8-[4-[4-(oxan-3-ylmethyl)piperazine-1-carbonyl]phenyl]sulfonylquinolin-3-yl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]phenyl]-6-[8-[4-[4-(oxan-3-ylmethyl)piperazine-1-carbonyl]phenyl]sulfonylquinolin-3-yl]quinoline-8-sulfonamide
PubChem CID123791100
Molecular FormulaC52H57N7O8S2
Molecular Weight972.20 g/mol
Exact Mass971.37
IUPAC NameN-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]phenyl]-6-[8-[4-[4-(oxan-3-ylmethyl)piperazine-1-carbonyl]phenyl]sulfonylquinolin-3-yl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(S(=O)(=O)c2cccc3cc(-c4cc(S(=O)(=O)Nc5ccc(C(=O)N6CCN(CC7CCCCO7)CC6)cc5)c5ncccc5c4)cnc23)cc1)N1CCN(CC2CCCOC2)CC1
InChIInChI=1S/C52H57N7O8S2/c60-51(59-26-22-57(23-27-59)35-45-9-1-2-29-67-45)38-11-15-44(16-12-38)55-69(64,65)48-32-42(30-41-8-4-19-53-50(41)48)43-31-40-7-3-10-47(49(40)54-33-43)68(62,63)46-17-13-39(14-18-46)52(61)58-24-20-56(21-25-58)34-37-6-5-28-66-36-37/h3-4,7-8,10-19,30-33,37,45,55H,1-2,5-6,9,20-29,34-36H2
InChIKeyWFSCPIFMXTVYBS-UHFFFAOYSA-N
XLogP6.59
TPSA171.65 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.20
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]phenyl]-6-[8-[4-[4-(oxan-3-ylmethyl)piperazine-1-carbonyl]phenyl]sulfonylquinolin-3-yl]quinoline-8-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]phenyl]-6-[8-[4-[4-(oxan-3-ylmethyl)piperazine-1-carbonyl]phenyl]sulfonylquinolin-3-yl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]phenyl]-6-[8-[4-[4-(oxan-3-ylmethyl)piperazine-1-carbonyl]phenyl]sulfonylquinolin-3-yl]quinoline-8-sulfonamide (CID 123791100) is N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]phenyl]-6-[8-[4-[4-(oxan-3-ylmethyl)piperazine-1-carbonyl]phenyl]sulfonylquinolin-3-yl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]phenyl]-6-[8-[4-[4-(oxan-3-ylmethyl)piperazine-1-carbonyl]phenyl]sulfonylquinolin-3-yl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]phenyl]-6-[8-[4-[4-(oxan-3-ylmethyl)piperazine-1-carbonyl]phenyl]sulfonylquinolin-3-yl]quinoline-8-sulfonamide is O=C(c1ccc(S(=O)(=O)c2cccc3cc(-c4cc(S(=O)(=O)Nc5ccc(C(=O)N6CCN(CC7CCCCO7)CC6)cc5)c5ncccc5c4)cnc23)cc1)N1CCN(CC2CCCOC2)CC1.
What is the InChIKey of N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]phenyl]-6-[8-[4-[4-(oxan-3-ylmethyl)piperazine-1-carbonyl]phenyl]sulfonylquinolin-3-yl]quinoline-8-sulfonamide?
The InChIKey is WFSCPIFMXTVYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57N7O8S2/c60-51(59-26-22-57(23-27-59)35-45-9-1-2-29-67-45)38-11-15-44(16-12-38)55-69(64,65)48-32-42(30-41-8-4-19-53-50(41)48)43-31-40-7-3-10-47(49(40)54-33-43)68(62,63)46-17-13-39(14-18-46)52(61)58-24-20-56(21-25-58)34-37-6-5-28-66-36-37/h3-4,7-8,10-19,30-33,37,45,55H,1-2,5-6,9,20-29,34-36H2.
What are the key properties of N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]phenyl]-6-[8-[4-[4-(oxan-3-ylmethyl)piperazine-1-carbonyl]phenyl]sulfonylquinolin-3-yl]quinoline-8-sulfonamide?
N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]phenyl]-6-[8-[4-[4-(oxan-3-ylmethyl)piperazine-1-carbonyl]phenyl]sulfonylquinolin-3-yl]quinoline-8-sulfonamide has a molecular weight of 972.20 g/mol, XLogP of 6.59, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]phenyl]-6-[8-[4-[4-(oxan-3-ylmethyl)piperazine-1-carbonyl]phenyl]sulfonylquinolin-3-yl]quinoline-8-sulfonamide is sourced from PubChem (CID 123791100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).