N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-3-[3,5-difluoro-4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide

C54H46ClF3N8O6S2 — CID 149125779

IUPACN-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-3-[3,5-difluoro-4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cc(-c4cc(F)c(CN5CCN(C(=O)c6ccc(NS(=O)(=O)c7cccc8cccnc78)cc6)CC5)c(F)c4)cnc23)cc1)N1CCN(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C54H46ClF3N8O6S2/c55-45-18-9-35(28-48(45)58)33-63-20-24-65(25-21-63)53(67)37-12-16-43(17-13-37)62-74(71,72)50-8-2-5-39-29-41(32-60-52(39)50)40-30-46(56)44(47(57)31-40)34-64-22-26-66(27-23-64)54(68)38-10-14-42(15-11-38)61-73(69,70)49-7-1-4-36-6-3-19-59-51(36)49/h1-19,28-32,61-62H,20-27,33-34H2
InChIKeyRAWGTWMFHHFBNX-UHFFFAOYSA-N
MW1059.59 g/mol
LogP9.04
Rot. Bonds13

About N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-3-[3,5-difluoro-4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-3-[3,5-difluoro-4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide (PubChem CID 149125779) has the molecular formula C54H46ClF3N8O6S2 and a molecular weight of 1059.59 g/mol. Its IUPAC name is N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-3-[3,5-difluoro-4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-3-[3,5-difluoro-4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide
PubChem CID149125779
Molecular FormulaC54H46ClF3N8O6S2
Molecular Weight1059.59 g/mol
Exact Mass1058.26
IUPAC NameN-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-3-[3,5-difluoro-4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cc(-c4cc(F)c(CN5CCN(C(=O)c6ccc(NS(=O)(=O)c7cccc8cccnc78)cc6)CC5)c(F)c4)cnc23)cc1)N1CCN(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C54H46ClF3N8O6S2/c55-45-18-9-35(28-48(45)58)33-63-20-24-65(25-21-63)53(67)37-12-16-43(17-13-37)62-74(71,72)50-8-2-5-39-29-41(32-60-52(39)50)40-30-46(56)44(47(57)31-40)34-64-22-26-66(27-23-64)54(68)38-10-14-42(15-11-38)61-73(69,70)49-7-1-4-36-6-3-19-59-51(36)49/h1-19,28-32,61-62H,20-27,33-34H2
InChIKeyRAWGTWMFHHFBNX-UHFFFAOYSA-N
XLogP9.04
TPSA165.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.59
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-3-[3,5-difluoro-4-[[4-[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-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-3-[3,5-difluoro-4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-3-[3,5-difluoro-4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide (CID 149125779) is N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-3-[3,5-difluoro-4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-3-[3,5-difluoro-4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-3-[3,5-difluoro-4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cc(-c4cc(F)c(CN5CCN(C(=O)c6ccc(NS(=O)(=O)c7cccc8cccnc78)cc6)CC5)c(F)c4)cnc23)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]-3-[3,5-difluoro-4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is RAWGTWMFHHFBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46ClF3N8O6S2/c55-45-18-9-35(28-48(45)58)33-63-20-24-65(25-21-63)53(67)37-12-16-43(17-13-37)62-74(71,72)50-8-2-5-39-29-41(32-60-52(39)50)40-30-46(56)44(47(57)31-40)34-64-22-26-66(27-23-64)54(68)38-10-14-42(15-11-38)61-73(69,70)49-7-1-4-36-6-3-19-59-51(36)49/h1-19,28-32,61-62H,20-27,33-34H2.
What are the key properties of N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-3-[3,5-difluoro-4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-3-[3,5-difluoro-4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 1059.59 g/mol, XLogP of 9.04, 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]-3-[3,5-difluoro-4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 149125779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).