N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclopentyl]quinoline-8-sulfonamide

C53H52ClFN8O6S2 — CID 129042940

IUPACN-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclopentyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3c(C4CCC(CN5CCN(C(=O)c6ccc(NS(=O)(=O)c7cccc8cccnc78)cc6)CC5)C4)ccnc23)cc1)N1CCN(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C53H52ClFN8O6S2/c54-46-20-10-37(33-47(46)55)35-61-26-30-63(31-27-61)53(65)40-14-18-43(19-15-40)59-71(68,69)49-8-2-6-45-44(21-23-57-51(45)49)41-11-9-36(32-41)34-60-24-28-62(29-25-60)52(64)39-12-16-42(17-13-39)58-70(66,67)48-7-1-4-38-5-3-22-56-50(38)48/h1-8,10,12-23,33,36,41,58-59H,9,11,24-32,34-35H2
InChIKeyROXQSIUTFGFXAS-UHFFFAOYSA-N
MW1015.63 g/mol
LogP8.48
Rot. Bonds13

About N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclopentyl]quinoline-8-sulfonamide

N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclopentyl]quinoline-8-sulfonamide (PubChem CID 129042940) has the molecular formula C53H52ClFN8O6S2 and a molecular weight of 1015.63 g/mol. Its IUPAC name is N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclopentyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclopentyl]quinoline-8-sulfonamide
PubChem CID129042940
Molecular FormulaC53H52ClFN8O6S2
Molecular Weight1015.63 g/mol
Exact Mass1014.31
IUPAC NameN-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclopentyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3c(C4CCC(CN5CCN(C(=O)c6ccc(NS(=O)(=O)c7cccc8cccnc78)cc6)CC5)C4)ccnc23)cc1)N1CCN(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C53H52ClFN8O6S2/c54-46-20-10-37(33-47(46)55)35-61-26-30-63(31-27-61)53(65)40-14-18-43(19-15-40)59-71(68,69)49-8-2-6-45-44(21-23-57-51(45)49)41-11-9-36(32-41)34-60-24-28-62(29-25-60)52(64)39-12-16-42(17-13-39)58-70(66,67)48-7-1-4-38-5-3-22-56-50(38)48/h1-8,10,12-23,33,36,41,58-59H,9,11,24-32,34-35H2
InChIKeyROXQSIUTFGFXAS-UHFFFAOYSA-N
XLogP8.48
TPSA165.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.63
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclopentyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclopentyl]quinoline-8-sulfonamide (CID 129042940) is N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclopentyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclopentyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclopentyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3c(C4CCC(CN5CCN(C(=O)c6ccc(NS(=O)(=O)c7cccc8cccnc78)cc6)CC5)C4)ccnc23)cc1)N1CCN(Cc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclopentyl]quinoline-8-sulfonamide?
The InChIKey is ROXQSIUTFGFXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52ClFN8O6S2/c54-46-20-10-37(33-47(46)55)35-61-26-30-63(31-27-61)53(65)40-14-18-43(19-15-40)59-71(68,69)49-8-2-6-45-44(21-23-57-51(45)49)41-11-9-36(32-41)34-60-24-28-62(29-25-60)52(64)39-12-16-42(17-13-39)58-70(66,67)48-7-1-4-38-5-3-22-56-50(38)48/h1-8,10,12-23,33,36,41,58-59H,9,11,24-32,34-35H2.
What are the key properties of N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclopentyl]quinoline-8-sulfonamide?
N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclopentyl]quinoline-8-sulfonamide has a molecular weight of 1015.63 g/mol, XLogP of 8.48, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclopentyl]quinoline-8-sulfonamide is sourced from PubChem (CID 129042940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).