N-[4-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-7-[[5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenoxy]methyl]quinoline-8-sulfonamide

C58H57FN8O10S2 — CID 147900937

IUPACN-[4-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-7-[[5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenoxy]methyl]quinoline-8-sulfonamide
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)c(OCc4ccc5cccnc5c4S(=O)(=O)Nc4ccc(C(=O)N5CCN(Cc6cccc(OC)c6OC)CC5)cc4)c3)CC2)cc1F
InChIInChI=1S/C58H57FN8O10S2/c1-74-49-23-14-39(34-47(49)59)36-64-26-30-67(31-27-64)58(69)43-19-22-48(63-78(70,71)52-13-5-8-40-10-6-24-60-53(40)52)51(35-43)77-38-45-16-15-41-11-7-25-61-54(41)56(45)79(72,73)62-46-20-17-42(18-21-46)57(68)66-32-28-65(29-33-66)37-44-9-4-12-50(75-2)55(44)76-3/h4-25,34-35,62-63H,26-33,36-38H2,1-3H3
InChIKeyIEGCZOZDVPCGRA-UHFFFAOYSA-N
MW1109.27 g/mol
LogP8.04
Rot. Bonds18

About N-[4-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-7-[[5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenoxy]methyl]quinoline-8-sulfonamide

N-[4-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-7-[[5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenoxy]methyl]quinoline-8-sulfonamide (PubChem CID 147900937) has the molecular formula C58H57FN8O10S2 and a molecular weight of 1109.27 g/mol. Its IUPAC name is N-[4-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-7-[[5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenoxy]methyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-7-[[5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenoxy]methyl]quinoline-8-sulfonamide
PubChem CID147900937
Molecular FormulaC58H57FN8O10S2
Molecular Weight1109.27 g/mol
Exact Mass1108.36
IUPAC NameN-[4-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-7-[[5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenoxy]methyl]quinoline-8-sulfonamide
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)c(OCc4ccc5cccnc5c4S(=O)(=O)Nc4ccc(C(=O)N5CCN(Cc6cccc(OC)c6OC)CC5)cc4)c3)CC2)cc1F
InChIInChI=1S/C58H57FN8O10S2/c1-74-49-23-14-39(34-47(49)59)36-64-26-30-67(31-27-64)58(69)43-19-22-48(63-78(70,71)52-13-5-8-40-10-6-24-60-53(40)52)51(35-43)77-38-45-16-15-41-11-7-25-61-54(41)56(45)79(72,73)62-46-20-17-42(18-21-46)57(68)66-32-28-65(29-33-66)37-44-9-4-12-50(75-2)55(44)76-3/h4-25,34-35,62-63H,26-33,36-38H2,1-3H3
InChIKeyIEGCZOZDVPCGRA-UHFFFAOYSA-N
XLogP8.04
TPSA202.14 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.27
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze N-[4-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-7-[[5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenoxy]methyl]quinoline-8-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-7-[[5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenoxy]methyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-7-[[5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenoxy]methyl]quinoline-8-sulfonamide (CID 147900937) is N-[4-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-7-[[5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenoxy]methyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-7-[[5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenoxy]methyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-7-[[5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenoxy]methyl]quinoline-8-sulfonamide is COc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)c(OCc4ccc5cccnc5c4S(=O)(=O)Nc4ccc(C(=O)N5CCN(Cc6cccc(OC)c6OC)CC5)cc4)c3)CC2)cc1F.
What is the InChIKey of N-[4-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-7-[[5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenoxy]methyl]quinoline-8-sulfonamide?
The InChIKey is IEGCZOZDVPCGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57FN8O10S2/c1-74-49-23-14-39(34-47(49)59)36-64-26-30-67(31-27-64)58(69)43-19-22-48(63-78(70,71)52-13-5-8-40-10-6-24-60-53(40)52)51(35-43)77-38-45-16-15-41-11-7-25-61-54(41)56(45)79(72,73)62-46-20-17-42(18-21-46)57(68)66-32-28-65(29-33-66)37-44-9-4-12-50(75-2)55(44)76-3/h4-25,34-35,62-63H,26-33,36-38H2,1-3H3.
What are the key properties of N-[4-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-7-[[5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenoxy]methyl]quinoline-8-sulfonamide?
N-[4-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-7-[[5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenoxy]methyl]quinoline-8-sulfonamide has a molecular weight of 1109.27 g/mol, XLogP of 8.04, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-7-[[5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenoxy]methyl]quinoline-8-sulfonamide is sourced from PubChem (CID 147900937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).