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

C53H60N8O7S2 — CID 129042732

IUPACN-[2-methyl-4-[4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide
SMILESCc1cc(C(=O)N2CCN(CC3CCOC3)CC2)ccc1NS(=O)(=O)c1cccc2c(C3CCCC(CN4CCN(C(=O)c5ccc(NS(=O)(=O)c6cccc7cccnc67)cc5)CC4)C3)ccnc12
InChIInChI=1S/C53H60N8O7S2/c1-37-32-43(53(63)61-29-25-59(26-30-61)35-39-20-31-68-36-39)15-18-47(37)57-70(66,67)49-12-4-10-46-45(19-22-55-51(46)49)42-8-2-6-38(33-42)34-58-23-27-60(28-24-58)52(62)41-13-16-44(17-14-41)56-69(64,65)48-11-3-7-40-9-5-21-54-50(40)48/h3-5,7,9-19,21-22,32,38-39,42,56-57H,2,6,8,20,23-31,33-36H2,1H3
InChIKeyYHLPFHXFFVJAQF-UHFFFAOYSA-N
MW985.25 g/mol
LogP7.22
Rot. Bonds13

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

N-[2-methyl-4-[4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide (PubChem CID 129042732) has the molecular formula C53H60N8O7S2 and a molecular weight of 985.25 g/mol. Its IUPAC name is N-[2-methyl-4-[4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[2-methyl-4-[4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide
PubChem CID129042732
Molecular FormulaC53H60N8O7S2
Molecular Weight985.25 g/mol
Exact Mass984.40
IUPAC NameN-[2-methyl-4-[4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide
SMILESCc1cc(C(=O)N2CCN(CC3CCOC3)CC2)ccc1NS(=O)(=O)c1cccc2c(C3CCCC(CN4CCN(C(=O)c5ccc(NS(=O)(=O)c6cccc7cccnc67)cc5)CC4)C3)ccnc12
InChIInChI=1S/C53H60N8O7S2/c1-37-32-43(53(63)61-29-25-59(26-30-61)35-39-20-31-68-36-39)15-18-47(37)57-70(66,67)49-12-4-10-46-45(19-22-55-51(46)49)42-8-2-6-38(33-42)34-58-23-27-60(28-24-58)52(62)41-13-16-44(17-14-41)56-69(64,65)48-11-3-7-40-9-5-21-54-50(40)48/h3-5,7,9-19,21-22,32,38-39,42,56-57H,2,6,8,20,23-31,33-36H2,1H3
InChIKeyYHLPFHXFFVJAQF-UHFFFAOYSA-N
XLogP7.22
TPSA174.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.25
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[2-methyl-4-[4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]-4-[3-[[4-[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-[2-methyl-4-[4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide?
The IUPAC name of N-[2-methyl-4-[4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide (CID 129042732) is N-[2-methyl-4-[4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[2-methyl-4-[4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[2-methyl-4-[4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide is Cc1cc(C(=O)N2CCN(CC3CCOC3)CC2)ccc1NS(=O)(=O)c1cccc2c(C3CCCC(CN4CCN(C(=O)c5ccc(NS(=O)(=O)c6cccc7cccnc67)cc5)CC4)C3)ccnc12.
What is the InChIKey of N-[2-methyl-4-[4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide?
The InChIKey is YHLPFHXFFVJAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60N8O7S2/c1-37-32-43(53(63)61-29-25-59(26-30-61)35-39-20-31-68-36-39)15-18-47(37)57-70(66,67)49-12-4-10-46-45(19-22-55-51(46)49)42-8-2-6-38(33-42)34-58-23-27-60(28-24-58)52(62)41-13-16-44(17-14-41)56-69(64,65)48-11-3-7-40-9-5-21-54-50(40)48/h3-5,7,9-19,21-22,32,38-39,42,56-57H,2,6,8,20,23-31,33-36H2,1H3.
What are the key properties of N-[2-methyl-4-[4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide?
N-[2-methyl-4-[4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide has a molecular weight of 985.25 g/mol, XLogP of 7.22, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]-4-[3-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]cyclohexyl]quinoline-8-sulfonamide is sourced from PubChem (CID 129042732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).