N-[4-(4-benzylpiperazine-1-carbonyl)-2-methylphenyl]-4-[3-[[4-[2-chloro-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide

C55H51ClN8O6S2 — CID 129043254

IUPACN-[4-(4-benzylpiperazine-1-carbonyl)-2-methylphenyl]-4-[3-[[4-[2-chloro-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide
SMILESCc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ccc1NS(=O)(=O)c1cccc2c(-c3cccc(CN4CCN(C(=O)c5ccc(NS(=O)(=O)c6cccc7cccnc67)cc5Cl)CC4)c3)ccnc12
InChIInChI=1S/C55H51ClN8O6S2/c1-38-33-43(54(65)63-29-25-61(26-30-63)36-39-9-3-2-4-10-39)18-21-49(38)60-72(69,70)51-17-7-15-46-45(22-24-58-53(46)51)42-13-5-11-40(34-42)37-62-27-31-64(32-28-62)55(66)47-20-19-44(35-48(47)56)59-71(67,68)50-16-6-12-41-14-8-23-57-52(41)50/h2-24,33-35,59-60H,25-32,36-37H2,1H3
InChIKeyJYQYRAPKHXUGKR-UHFFFAOYSA-N
MW1019.65 g/mol
LogP8.93
Rot. Bonds13

About N-[4-(4-benzylpiperazine-1-carbonyl)-2-methylphenyl]-4-[3-[[4-[2-chloro-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide

N-[4-(4-benzylpiperazine-1-carbonyl)-2-methylphenyl]-4-[3-[[4-[2-chloro-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide (PubChem CID 129043254) has the molecular formula C55H51ClN8O6S2 and a molecular weight of 1019.65 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazine-1-carbonyl)-2-methylphenyl]-4-[3-[[4-[2-chloro-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazine-1-carbonyl)-2-methylphenyl]-4-[3-[[4-[2-chloro-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide
PubChem CID129043254
Molecular FormulaC55H51ClN8O6S2
Molecular Weight1019.65 g/mol
Exact Mass1018.31
IUPAC NameN-[4-(4-benzylpiperazine-1-carbonyl)-2-methylphenyl]-4-[3-[[4-[2-chloro-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide
SMILESCc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ccc1NS(=O)(=O)c1cccc2c(-c3cccc(CN4CCN(C(=O)c5ccc(NS(=O)(=O)c6cccc7cccnc67)cc5Cl)CC4)c3)ccnc12
InChIInChI=1S/C55H51ClN8O6S2/c1-38-33-43(54(65)63-29-25-61(26-30-63)36-39-9-3-2-4-10-39)18-21-49(38)60-72(69,70)51-17-7-15-46-45(22-24-58-53(46)51)42-13-5-11-40(34-42)37-62-27-31-64(32-28-62)55(66)47-20-19-44(35-48(47)56)59-71(67,68)50-16-6-12-41-14-8-23-57-52(41)50/h2-24,33-35,59-60H,25-32,36-37H2,1H3
InChIKeyJYQYRAPKHXUGKR-UHFFFAOYSA-N
XLogP8.93
TPSA165.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.65
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-(4-benzylpiperazine-1-carbonyl)-2-methylphenyl]-4-[3-[[4-[2-chloro-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazine-1-carbonyl)-2-methylphenyl]-4-[3-[[4-[2-chloro-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-(4-benzylpiperazine-1-carbonyl)-2-methylphenyl]-4-[3-[[4-[2-chloro-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide (CID 129043254) is N-[4-(4-benzylpiperazine-1-carbonyl)-2-methylphenyl]-4-[3-[[4-[2-chloro-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-(4-benzylpiperazine-1-carbonyl)-2-methylphenyl]-4-[3-[[4-[2-chloro-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-(4-benzylpiperazine-1-carbonyl)-2-methylphenyl]-4-[3-[[4-[2-chloro-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide is Cc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ccc1NS(=O)(=O)c1cccc2c(-c3cccc(CN4CCN(C(=O)c5ccc(NS(=O)(=O)c6cccc7cccnc67)cc5Cl)CC4)c3)ccnc12.
What is the InChIKey of N-[4-(4-benzylpiperazine-1-carbonyl)-2-methylphenyl]-4-[3-[[4-[2-chloro-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is JYQYRAPKHXUGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51ClN8O6S2/c1-38-33-43(54(65)63-29-25-61(26-30-63)36-39-9-3-2-4-10-39)18-21-49(38)60-72(69,70)51-17-7-15-46-45(22-24-58-53(46)51)42-13-5-11-40(34-42)37-62-27-31-64(32-28-62)55(66)47-20-19-44(35-48(47)56)59-71(67,68)50-16-6-12-41-14-8-23-57-52(41)50/h2-24,33-35,59-60H,25-32,36-37H2,1H3.
What are the key properties of N-[4-(4-benzylpiperazine-1-carbonyl)-2-methylphenyl]-4-[3-[[4-[2-chloro-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide?
N-[4-(4-benzylpiperazine-1-carbonyl)-2-methylphenyl]-4-[3-[[4-[2-chloro-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 1019.65 g/mol, XLogP of 8.93, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazine-1-carbonyl)-2-methylphenyl]-4-[3-[[4-[2-chloro-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 129043254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).