N-cyclohexa-2,4-dien-1-yl-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide

C27H29N5O4S — CID 70814766

IUPACN-cyclohexa-2,4-dien-1-yl-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide
SMILESO=C(NC1C=CC=CC1)N1CCN(C(=O)C2=CCC(NS(=O)(=O)c3cccc4cccnc34)C=C2)CC1
InChIInChI=1S/C27H29N5O4S/c33-26(31-16-18-32(19-17-31)27(34)29-22-8-2-1-3-9-22)21-11-13-23(14-12-21)30-37(35,36)24-10-4-6-20-7-5-15-28-25(20)24/h1-8,10-13,15,22-23,30H,9,14,16-19H2,(H,29,34)
InChIKeyWITXYKAJJASDDR-UHFFFAOYSA-N
MW519.63 g/mol
LogP2.51
Rot. Bonds5

About N-cyclohexa-2,4-dien-1-yl-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide

N-cyclohexa-2,4-dien-1-yl-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide (PubChem CID 70814766) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-yl-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexa-2,4-dien-1-yl-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide
PubChem CID70814766
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC NameN-cyclohexa-2,4-dien-1-yl-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide
SMILESO=C(NC1C=CC=CC1)N1CCN(C(=O)C2=CCC(NS(=O)(=O)c3cccc4cccnc34)C=C2)CC1
InChIInChI=1S/C27H29N5O4S/c33-26(31-16-18-32(19-17-31)27(34)29-22-8-2-1-3-9-22)21-11-13-23(14-12-21)30-37(35,36)24-10-4-6-20-7-5-15-28-25(20)24/h1-8,10-13,15,22-23,30H,9,14,16-19H2,(H,29,34)
InChIKeyWITXYKAJJASDDR-UHFFFAOYSA-N
XLogP2.51
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-2,4-dien-1-yl-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide?
The IUPAC name of N-cyclohexa-2,4-dien-1-yl-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide (CID 70814766) is N-cyclohexa-2,4-dien-1-yl-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for N-cyclohexa-2,4-dien-1-yl-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for N-cyclohexa-2,4-dien-1-yl-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide is O=C(NC1C=CC=CC1)N1CCN(C(=O)C2=CCC(NS(=O)(=O)c3cccc4cccnc34)C=C2)CC1.
What is the InChIKey of N-cyclohexa-2,4-dien-1-yl-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide?
The InChIKey is WITXYKAJJASDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c33-26(31-16-18-32(19-17-31)27(34)29-22-8-2-1-3-9-22)21-11-13-23(14-12-21)30-37(35,36)24-10-4-6-20-7-5-15-28-25(20)24/h1-8,10-13,15,22-23,30H,9,14,16-19H2,(H,29,34).
What are the key properties of N-cyclohexa-2,4-dien-1-yl-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide?
N-cyclohexa-2,4-dien-1-yl-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide has a molecular weight of 519.63 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-2,4-dien-1-yl-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 70814766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).