methyl 2-benzylsulfonyloxyimino-2-[2-[2-(N-benzylsulfonyloxy-C-methoxycarbonylcarbonimidoyl)sulfanylethylsulfanyl]ethylsulfanyl]acetate

C24H28N2O10S5 — CID 123449099

IUPACmethyl 2-benzylsulfonyloxyimino-2-[2-[2-(N-benzylsulfonyloxy-C-methoxycarbonylcarbonimidoyl)sulfanylethylsulfanyl]ethylsulfanyl]acetate
SMILESCOC(=O)C(=NOS(=O)(=O)Cc1ccccc1)SCCSCCSC(=NOS(=O)(=O)Cc1ccccc1)C(=O)OC
InChIInChI=1S/C24H28N2O10S5/c1-33-23(27)21(25-35-40(29,30)17-19-9-5-3-6-10-19)38-15-13-37-14-16-39-22(24(28)34-2)26-36-41(31,32)18-20-11-7-4-8-12-20/h3-12H,13-18H2,1-2H3
InChIKeyPHSHHXVQQIFWJG-UHFFFAOYSA-N
MW664.83 g/mol
LogP3.25
Rot. Bonds14

About methyl 2-benzylsulfonyloxyimino-2-[2-[2-(N-benzylsulfonyloxy-C-methoxycarbonylcarbonimidoyl)sulfanylethylsulfanyl]ethylsulfanyl]acetate

methyl 2-benzylsulfonyloxyimino-2-[2-[2-(N-benzylsulfonyloxy-C-methoxycarbonylcarbonimidoyl)sulfanylethylsulfanyl]ethylsulfanyl]acetate (PubChem CID 123449099) has the molecular formula C24H28N2O10S5 and a molecular weight of 664.83 g/mol. Its IUPAC name is methyl 2-benzylsulfonyloxyimino-2-[2-[2-(N-benzylsulfonyloxy-C-methoxycarbonylcarbonimidoyl)sulfanylethylsulfanyl]ethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-benzylsulfonyloxyimino-2-[2-[2-(N-benzylsulfonyloxy-C-methoxycarbonylcarbonimidoyl)sulfanylethylsulfanyl]ethylsulfanyl]acetate
PubChem CID123449099
Molecular FormulaC24H28N2O10S5
Molecular Weight664.83 g/mol
Exact Mass664.03
IUPAC Namemethyl 2-benzylsulfonyloxyimino-2-[2-[2-(N-benzylsulfonyloxy-C-methoxycarbonylcarbonimidoyl)sulfanylethylsulfanyl]ethylsulfanyl]acetate
SMILESCOC(=O)C(=NOS(=O)(=O)Cc1ccccc1)SCCSCCSC(=NOS(=O)(=O)Cc1ccccc1)C(=O)OC
InChIInChI=1S/C24H28N2O10S5/c1-33-23(27)21(25-35-40(29,30)17-19-9-5-3-6-10-19)38-15-13-37-14-16-39-22(24(28)34-2)26-36-41(31,32)18-20-11-7-4-8-12-20/h3-12H,13-18H2,1-2H3
InChIKeyPHSHHXVQQIFWJG-UHFFFAOYSA-N
XLogP3.25
TPSA164.06 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-benzylsulfonyloxyimino-2-[2-[2-(N-benzylsulfonyloxy-C-methoxycarbonylcarbonimidoyl)sulfanylethylsulfanyl]ethylsulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylsulfonyloxyimino-2-[2-[2-(N-benzylsulfonyloxy-C-methoxycarbonylcarbonimidoyl)sulfanylethylsulfanyl]ethylsulfanyl]acetate?
The IUPAC name of methyl 2-benzylsulfonyloxyimino-2-[2-[2-(N-benzylsulfonyloxy-C-methoxycarbonylcarbonimidoyl)sulfanylethylsulfanyl]ethylsulfanyl]acetate (CID 123449099) is methyl 2-benzylsulfonyloxyimino-2-[2-[2-(N-benzylsulfonyloxy-C-methoxycarbonylcarbonimidoyl)sulfanylethylsulfanyl]ethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-benzylsulfonyloxyimino-2-[2-[2-(N-benzylsulfonyloxy-C-methoxycarbonylcarbonimidoyl)sulfanylethylsulfanyl]ethylsulfanyl]acetate?
The canonical SMILES for methyl 2-benzylsulfonyloxyimino-2-[2-[2-(N-benzylsulfonyloxy-C-methoxycarbonylcarbonimidoyl)sulfanylethylsulfanyl]ethylsulfanyl]acetate is COC(=O)C(=NOS(=O)(=O)Cc1ccccc1)SCCSCCSC(=NOS(=O)(=O)Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-benzylsulfonyloxyimino-2-[2-[2-(N-benzylsulfonyloxy-C-methoxycarbonylcarbonimidoyl)sulfanylethylsulfanyl]ethylsulfanyl]acetate?
The InChIKey is PHSHHXVQQIFWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O10S5/c1-33-23(27)21(25-35-40(29,30)17-19-9-5-3-6-10-19)38-15-13-37-14-16-39-22(24(28)34-2)26-36-41(31,32)18-20-11-7-4-8-12-20/h3-12H,13-18H2,1-2H3.
What are the key properties of methyl 2-benzylsulfonyloxyimino-2-[2-[2-(N-benzylsulfonyloxy-C-methoxycarbonylcarbonimidoyl)sulfanylethylsulfanyl]ethylsulfanyl]acetate?
methyl 2-benzylsulfonyloxyimino-2-[2-[2-(N-benzylsulfonyloxy-C-methoxycarbonylcarbonimidoyl)sulfanylethylsulfanyl]ethylsulfanyl]acetate has a molecular weight of 664.83 g/mol, XLogP of 3.25, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylsulfonyloxyimino-2-[2-[2-(N-benzylsulfonyloxy-C-methoxycarbonylcarbonimidoyl)sulfanylethylsulfanyl]ethylsulfanyl]acetate is sourced from PubChem (CID 123449099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).