N-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-3-[2-[3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]phenyl]ethyl]quinoline-8-sulfonamide

C56H53FN8O7S2 — CID 170080730

IUPACN-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-3-[2-[3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]phenyl]ethyl]quinoline-8-sulfonamide
SMILESCOc1cc(C(=O)N2CCN(Cc3ccccc3F)CC2)ccc1NS(=O)(=O)c1cccc2cc(CCc3cccc(N4CCN(C(=O)c5ccc(NS(=O)(=O)c6cccc7cccnc67)cc5)CC4)c3)cnc12
InChIInChI=1S/C56H53FN8O7S2/c1-72-50-36-44(56(67)64-28-26-62(27-29-64)38-45-9-2-3-14-48(45)57)21-24-49(50)61-74(70,71)52-16-6-11-43-34-40(37-59-54(43)52)18-17-39-8-4-13-47(35-39)63-30-32-65(33-31-63)55(66)42-19-22-46(23-20-42)60-73(68,69)51-15-5-10-41-12-7-25-58-53(41)51/h2-16,19-25,34-37,60-61H,17-18,26-33,38H2,1H3
InChIKeyNITAQINFDNDREE-UHFFFAOYSA-N
MW1033.22 g/mol
LogP8.24
Rot. Bonds15

About N-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-3-[2-[3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]phenyl]ethyl]quinoline-8-sulfonamide

N-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-3-[2-[3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]phenyl]ethyl]quinoline-8-sulfonamide (PubChem CID 170080730) has the molecular formula C56H53FN8O7S2 and a molecular weight of 1033.22 g/mol. Its IUPAC name is N-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-3-[2-[3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]phenyl]ethyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-3-[2-[3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]phenyl]ethyl]quinoline-8-sulfonamide
PubChem CID170080730
Molecular FormulaC56H53FN8O7S2
Molecular Weight1033.22 g/mol
Exact Mass1032.35
IUPAC NameN-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-3-[2-[3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]phenyl]ethyl]quinoline-8-sulfonamide
SMILESCOc1cc(C(=O)N2CCN(Cc3ccccc3F)CC2)ccc1NS(=O)(=O)c1cccc2cc(CCc3cccc(N4CCN(C(=O)c5ccc(NS(=O)(=O)c6cccc7cccnc67)cc5)CC4)c3)cnc12
InChIInChI=1S/C56H53FN8O7S2/c1-72-50-36-44(56(67)64-28-26-62(27-29-64)38-45-9-2-3-14-48(45)57)21-24-49(50)61-74(70,71)52-16-6-11-43-34-40(37-59-54(43)52)18-17-39-8-4-13-47(35-39)63-30-32-65(33-31-63)55(66)42-19-22-46(23-20-42)60-73(68,69)51-15-5-10-41-12-7-25-58-53(41)51/h2-16,19-25,34-37,60-61H,17-18,26-33,38H2,1H3
InChIKeyNITAQINFDNDREE-UHFFFAOYSA-N
XLogP8.24
TPSA174.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.22
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-3-[2-[3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]phenyl]ethyl]quinoline-8-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-3-[2-[3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]phenyl]ethyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-3-[2-[3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]phenyl]ethyl]quinoline-8-sulfonamide (CID 170080730) is N-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-3-[2-[3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]phenyl]ethyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-3-[2-[3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]phenyl]ethyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-3-[2-[3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]phenyl]ethyl]quinoline-8-sulfonamide is COc1cc(C(=O)N2CCN(Cc3ccccc3F)CC2)ccc1NS(=O)(=O)c1cccc2cc(CCc3cccc(N4CCN(C(=O)c5ccc(NS(=O)(=O)c6cccc7cccnc67)cc5)CC4)c3)cnc12.
What is the InChIKey of N-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-3-[2-[3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]phenyl]ethyl]quinoline-8-sulfonamide?
The InChIKey is NITAQINFDNDREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H53FN8O7S2/c1-72-50-36-44(56(67)64-28-26-62(27-29-64)38-45-9-2-3-14-48(45)57)21-24-49(50)61-74(70,71)52-16-6-11-43-34-40(37-59-54(43)52)18-17-39-8-4-13-47(35-39)63-30-32-65(33-31-63)55(66)42-19-22-46(23-20-42)60-73(68,69)51-15-5-10-41-12-7-25-58-53(41)51/h2-16,19-25,34-37,60-61H,17-18,26-33,38H2,1H3.
What are the key properties of N-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-3-[2-[3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]phenyl]ethyl]quinoline-8-sulfonamide?
N-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-3-[2-[3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]phenyl]ethyl]quinoline-8-sulfonamide has a molecular weight of 1033.22 g/mol, XLogP of 8.24, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-3-[2-[3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]phenyl]ethyl]quinoline-8-sulfonamide is sourced from PubChem (CID 170080730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).