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

C29H28N4O6S — CID 54344221

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

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

benzhydryl 2-[4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl]acetate (PubChem CID 54344221) has the molecular formula C29H28N4O6S and a molecular weight of 560.63 g/mol. Its IUPAC name is benzhydryl 2-[4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl]acetate.

Molecular Properties

Compound Namebenzhydryl 2-[4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl]acetate
PubChem CID54344221
Molecular FormulaC29H28N4O6S
Molecular Weight560.63 g/mol
Exact Mass560.17
IUPAC Namebenzhydryl 2-[4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl]acetate
SMILESN#Cc1ccc(S(=O)(=O)NCCCN2CCN(CC(=O)OC(c3ccccc3)c3ccccc3)C(=O)C2=O)cc1
InChIInChI=1S/C29H28N4O6S/c30-20-22-12-14-25(15-13-22)40(37,38)31-16-7-17-32-18-19-33(29(36)28(32)35)21-26(34)39-27(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-15,27,31H,7,16-19,21H2
InChIKeyUBDFDNXWFHKSEA-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
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

[4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate
CID 22444095
6-[(4-cyanophenyl)sulfonylamino]hexanoic acid
CID 28530885
4-cyano-N-[2-(2,3-dihydroindol-1-yl)ethyl]benzenesulfonamide
CID 138596213
benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4043289
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
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
4-cyano-N-(4-phenyl-3-piperidin-1-ylbutyl)benzenesulfonamide
CID 162411724

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl]acetate?
The IUPAC name of benzhydryl 2-[4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl]acetate (CID 54344221) is benzhydryl 2-[4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl]acetate.
What is the SMILES notation for benzhydryl 2-[4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl]acetate?
The canonical SMILES for benzhydryl 2-[4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl]acetate is N#Cc1ccc(S(=O)(=O)NCCCN2CCN(CC(=O)OC(c3ccccc3)c3ccccc3)C(=O)C2=O)cc1.
What is the InChIKey of benzhydryl 2-[4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl]acetate?
The InChIKey is UBDFDNXWFHKSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O6S/c30-20-22-12-14-25(15-13-22)40(37,38)31-16-7-17-32-18-19-33(29(36)28(32)35)21-26(34)39-27(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-15,27,31H,7,16-19,21H2.
What are the key properties of benzhydryl 2-[4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl]acetate?
benzhydryl 2-[4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl]acetate has a molecular weight of 560.63 g/mol, XLogP of 2.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[4-[3-[(4-cyanophenyl)sulfonylamino]propyl]-2,3-dioxopiperazin-1-yl]acetate is sourced from PubChem (CID 54344221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).