N-[3-[2-[5-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl]ethoxy]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C55H51ClFN9O7S2 — CID 129043381

IUPACN-[3-[2-[5-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl]ethoxy]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(CCOc2cc(NS(=O)(=O)c3cccc4cccnc34)ccc2C(=O)N2CCN(Cc3ccncc3)CC2)c1)N1CCN(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C55H51ClFN9O7S2/c56-46-15-11-39(33-47(46)57)37-64-24-28-65(29-25-64)54(67)43-12-16-48(62-75(71,72)51-10-2-6-41-8-4-21-60-53(41)51)42(34-43)19-32-73-49-35-44(61-74(69,70)50-9-1-5-40-7-3-20-59-52(40)50)13-14-45(49)55(68)66-30-26-63(27-31-66)36-38-17-22-58-23-18-38/h1-18,20-23,33-35,61-62H,19,24-32,36-37H2
InChIKeyXEWSARJHPLYTSD-UHFFFAOYSA-N
MW1068.65 g/mol
LogP8.11
Rot. Bonds16

About N-[3-[2-[5-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl]ethoxy]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[3-[2-[5-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl]ethoxy]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 129043381) has the molecular formula C55H51ClFN9O7S2 and a molecular weight of 1068.65 g/mol. Its IUPAC name is N-[3-[2-[5-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl]ethoxy]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-[5-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl]ethoxy]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID129043381
Molecular FormulaC55H51ClFN9O7S2
Molecular Weight1068.65 g/mol
Exact Mass1067.30
IUPAC NameN-[3-[2-[5-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl]ethoxy]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(CCOc2cc(NS(=O)(=O)c3cccc4cccnc34)ccc2C(=O)N2CCN(Cc3ccncc3)CC2)c1)N1CCN(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C55H51ClFN9O7S2/c56-46-15-11-39(33-47(46)57)37-64-24-28-65(29-25-64)54(67)43-12-16-48(62-75(71,72)51-10-2-6-41-8-4-21-60-53(41)51)42(34-43)19-32-73-49-35-44(61-74(69,70)50-9-1-5-40-7-3-20-59-52(40)50)13-14-45(49)55(68)66-30-26-63(27-31-66)36-38-17-22-58-23-18-38/h1-18,20-23,33-35,61-62H,19,24-32,36-37H2
InChIKeyXEWSARJHPLYTSD-UHFFFAOYSA-N
XLogP8.11
TPSA187.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.65
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[3-[2-[5-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl]ethoxy]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl]ethoxy]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[3-[2-[5-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl]ethoxy]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 129043381) is N-[3-[2-[5-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl]ethoxy]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[3-[2-[5-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl]ethoxy]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[3-[2-[5-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl]ethoxy]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(CCOc2cc(NS(=O)(=O)c3cccc4cccnc34)ccc2C(=O)N2CCN(Cc3ccncc3)CC2)c1)N1CCN(Cc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of N-[3-[2-[5-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl]ethoxy]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is XEWSARJHPLYTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51ClFN9O7S2/c56-46-15-11-39(33-47(46)57)37-64-24-28-65(29-25-64)54(67)43-12-16-48(62-75(71,72)51-10-2-6-41-8-4-21-60-53(41)51)42(34-43)19-32-73-49-35-44(61-74(69,70)50-9-1-5-40-7-3-20-59-52(40)50)13-14-45(49)55(68)66-30-26-63(27-31-66)36-38-17-22-58-23-18-38/h1-18,20-23,33-35,61-62H,19,24-32,36-37H2.
What are the key properties of N-[3-[2-[5-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl]ethoxy]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[3-[2-[5-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl]ethoxy]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 1068.65 g/mol, XLogP of 8.11, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[5-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl]ethoxy]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 129043381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).