[4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate

C29H28N4O6S — CID 22444095

IUPAC[4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate
SMILESN#Cc1ccc(S(=O)(=O)NCCCN2CCN(OC(=O)CC(c3ccccc3)c3ccccc3)C(=O)C2=O)cc1
InChIInChI=1S/C29H28N4O6S/c30-21-22-12-14-25(15-13-22)40(37,38)31-16-7-17-32-18-19-33(29(36)28(32)35)39-27(34)20-26(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-15,26,31H,7,16-20H2
InChIKeyIDHVWTOSMRHGKE-UHFFFAOYSA-N
MW560.63 g/mol
LogP2.58
Rot. Bonds11

About [4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate

[4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate (PubChem CID 22444095) has the molecular formula C29H28N4O6S and a molecular weight of 560.63 g/mol. Its IUPAC name is [4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate.

Molecular Properties

Compound Name[4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate
PubChem CID22444095
Molecular FormulaC29H28N4O6S
Molecular Weight560.63 g/mol
Exact Mass560.17
IUPAC Name[4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate
SMILESN#Cc1ccc(S(=O)(=O)NCCCN2CCN(OC(=O)CC(c3ccccc3)c3ccccc3)C(=O)C2=O)cc1
InChIInChI=1S/C29H28N4O6S/c30-21-22-12-14-25(15-13-22)40(37,38)31-16-7-17-32-18-19-33(29(36)28(32)35)39-27(34)20-26(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-15,26,31H,7,16-20H2
InChIKeyIDHVWTOSMRHGKE-UHFFFAOYSA-N
XLogP2.58
TPSA136.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl 2-[4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl]acetate
CID 54344221
6-[(4-cyanophenyl)sulfonylamino]hexanoic acid
CID 28530885
4-cyano-N-[2-(2,3-dihydroindol-1-yl)ethyl]benzenesulfonamide
CID 138596213
4-cyano-N-[3-(4-methylpiperidin-1-yl)propyl]benzenesulfonamide
CID 8844122
N-(3-chloropropyl)-4-cyanobenzenesulfonamide
CID 43133775
N-butyl-4-cyanobenzenesulfonamide
CID 3555489
4-cyano-N-(4-phenyl-3-piperidin-1-ylbutyl)benzenesulfonamide
CID 162411724
N-[2-(4-cyanophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide
CID 45275453
methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate
CID 3861560
4-[(4-cyanophenyl)sulfonylamino]-N-cyclopropylbutanamide
CID 112727913
4-cyano-N-pent-4-ynylbenzenesulfonamide
CID 103698045
N-[3-(4-cyanophenoxy)propyl]-4-methylbenzenesulfonamide
CID 177415345

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate?
The IUPAC name of [4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate (CID 22444095) is [4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate.
What is the SMILES notation for [4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate?
The canonical SMILES for [4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate is N#Cc1ccc(S(=O)(=O)NCCCN2CCN(OC(=O)CC(c3ccccc3)c3ccccc3)C(=O)C2=O)cc1.
What is the InChIKey of [4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate?
The InChIKey is IDHVWTOSMRHGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O6S/c30-21-22-12-14-25(15-13-22)40(37,38)31-16-7-17-32-18-19-33(29(36)28(32)35)39-27(34)20-26(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-15,26,31H,7,16-20H2.
What are the key properties of [4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate?
[4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate has a molecular weight of 560.63 g/mol, XLogP of 2.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate is sourced from PubChem (CID 22444095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).