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

C55H55ClF2N8O6S2 — CID 129042764

IUPACN-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-4-[3-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide
SMILESCc1cc(C(=O)N2CCN(CC3CCCC(c4ccnc5c(S(=O)(=O)Nc6ccc(C(=O)N7CCN(Cc8ccc(F)c(Cl)c8)CC7)cc6F)cccc45)C3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C55H55ClF2N8O6S2/c1-36-30-41(14-17-48(36)61-73(69,70)50-11-3-7-39-9-5-20-59-52(39)50)54(67)65-26-22-63(23-27-65)34-37-6-2-8-40(31-37)43-19-21-60-53-44(43)10-4-12-51(53)74(71,72)62-49-18-15-42(33-47(49)58)55(68)66-28-24-64(25-29-66)35-38-13-16-46(57)45(56)32-38/h3-5,7,9-21,30,32-33,37,40,61-62H,2,6,8,22-29,31,34-35H2,1H3
InChIKeyZJXHFFCKTYHZPI-UHFFFAOYSA-N
MW1061.68 g/mol
LogP9.31
Rot. Bonds13

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

N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-4-[3-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide (PubChem CID 129042764) has the molecular formula C55H55ClF2N8O6S2 and a molecular weight of 1061.68 g/mol. Its IUPAC name is N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-4-[3-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-4-[3-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide
PubChem CID129042764
Molecular FormulaC55H55ClF2N8O6S2
Molecular Weight1061.68 g/mol
Exact Mass1060.33
IUPAC NameN-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-4-[3-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide
SMILESCc1cc(C(=O)N2CCN(CC3CCCC(c4ccnc5c(S(=O)(=O)Nc6ccc(C(=O)N7CCN(Cc8ccc(F)c(Cl)c8)CC7)cc6F)cccc45)C3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C55H55ClF2N8O6S2/c1-36-30-41(14-17-48(36)61-73(69,70)50-11-3-7-39-9-5-20-59-52(39)50)54(67)65-26-22-63(23-27-65)34-37-6-2-8-40(31-37)43-19-21-60-53-44(43)10-4-12-51(53)74(71,72)62-49-18-15-42(33-47(49)58)55(68)66-28-24-64(25-29-66)35-38-13-16-46(57)45(56)32-38/h3-5,7,9-21,30,32-33,37,40,61-62H,2,6,8,22-29,31,34-35H2,1H3
InChIKeyZJXHFFCKTYHZPI-UHFFFAOYSA-N
XLogP9.31
TPSA165.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.68
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-4-[3-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-4-[3-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide (CID 129042764) is N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-4-[3-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-4-[3-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-4-[3-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide is Cc1cc(C(=O)N2CCN(CC3CCCC(c4ccnc5c(S(=O)(=O)Nc6ccc(C(=O)N7CCN(Cc8ccc(F)c(Cl)c8)CC7)cc6F)cccc45)C3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-4-[3-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide?
The InChIKey is ZJXHFFCKTYHZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H55ClF2N8O6S2/c1-36-30-41(14-17-48(36)61-73(69,70)50-11-3-7-39-9-5-20-59-52(39)50)54(67)65-26-22-63(23-27-65)34-37-6-2-8-40(31-37)43-19-21-60-53-44(43)10-4-12-51(53)74(71,72)62-49-18-15-42(33-47(49)58)55(68)66-28-24-64(25-29-66)35-38-13-16-46(57)45(56)32-38/h3-5,7,9-21,30,32-33,37,40,61-62H,2,6,8,22-29,31,34-35H2,1H3.
What are the key properties of N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-4-[3-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide?
N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-4-[3-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide has a molecular weight of 1061.68 g/mol, XLogP of 9.31, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-4-[3-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide is sourced from PubChem (CID 129042764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).