N-(3-chloropropyl)-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide

C24H28ClN5O4S — CID 88990591

IUPACN-(3-chloropropyl)-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide
SMILESO=C(NCCCCl)N1CCN(C(=O)C2=CCC(NS(=O)(=O)c3cccc4cccnc34)C=C2)CC1
InChIInChI=1S/C24H28ClN5O4S/c25-11-3-13-27-24(32)30-16-14-29(15-17-30)23(31)19-7-9-20(10-8-19)28-35(33,34)21-6-1-4-18-5-2-12-26-22(18)21/h1-2,4-9,12,20,28H,3,10-11,13-17H2,(H,27,32)
InChIKeyRBZBGMNDEVQQCB-UHFFFAOYSA-N
MW518.04 g/mol
LogP2.25
Rot. Bonds7

About N-(3-chloropropyl)-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide

N-(3-chloropropyl)-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide (PubChem CID 88990591) has the molecular formula C24H28ClN5O4S and a molecular weight of 518.04 g/mol. Its IUPAC name is N-(3-chloropropyl)-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide
PubChem CID88990591
Molecular FormulaC24H28ClN5O4S
Molecular Weight518.04 g/mol
Exact Mass517.16
IUPAC NameN-(3-chloropropyl)-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide
SMILESO=C(NCCCCl)N1CCN(C(=O)C2=CCC(NS(=O)(=O)c3cccc4cccnc34)C=C2)CC1
InChIInChI=1S/C24H28ClN5O4S/c25-11-3-13-27-24(32)30-16-14-29(15-17-30)23(31)19-7-9-20(10-8-19)28-35(33,34)21-6-1-4-18-5-2-12-26-22(18)21/h1-2,4-9,12,20,28H,3,10-11,13-17H2,(H,27,32)
InChIKeyRBZBGMNDEVQQCB-UHFFFAOYSA-N
XLogP2.25
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.04
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chloropropyl)-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide (CID 88990591) is N-(3-chloropropyl)-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloropropyl)-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chloropropyl)-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide is O=C(NCCCCl)N1CCN(C(=O)C2=CCC(NS(=O)(=O)c3cccc4cccnc34)C=C2)CC1.
What is the InChIKey of N-(3-chloropropyl)-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide?
The InChIKey is RBZBGMNDEVQQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O4S/c25-11-3-13-27-24(32)30-16-14-29(15-17-30)23(31)19-7-9-20(10-8-19)28-35(33,34)21-6-1-4-18-5-2-12-26-22(18)21/h1-2,4-9,12,20,28H,3,10-11,13-17H2,(H,27,32).
What are the key properties of N-(3-chloropropyl)-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide?
N-(3-chloropropyl)-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide has a molecular weight of 518.04 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 88990591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).