2-[N-(2-methylsulfonyloxyethyl)-4-nitrosoanilino]ethyl methanesulfonate

C12H18N2O7S2 — CID 23424

IUPAC2-[N-(2-methylsulfonyloxyethyl)-4-nitrosoanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(N=O)cc1
InChIInChI=1S/C12H18N2O7S2/c1-22(16,17)20-9-7-14(8-10-21-23(2,18)19)12-5-3-11(13-15)4-6-12/h3-6H,7-10H2,1-2H3
InChIKeyITAWNWPIWGSXQN-UHFFFAOYSA-N
MW366.42 g/mol
LogP0.84
Rot. Bonds10

About 2-[N-(2-methylsulfonyloxyethyl)-4-nitrosoanilino]ethyl methanesulfonate

2-[N-(2-methylsulfonyloxyethyl)-4-nitrosoanilino]ethyl methanesulfonate (PubChem CID 23424) has the molecular formula C12H18N2O7S2 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[N-(2-methylsulfonyloxyethyl)-4-nitrosoanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[N-(2-methylsulfonyloxyethyl)-4-nitrosoanilino]ethyl methanesulfonate
PubChem CID23424
Molecular FormulaC12H18N2O7S2
Molecular Weight366.42 g/mol
Exact Mass366.06
IUPAC Name2-[N-(2-methylsulfonyloxyethyl)-4-nitrosoanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(N=O)cc1
InChIInChI=1S/C12H18N2O7S2/c1-22(16,17)20-9-7-14(8-10-21-23(2,18)19)12-5-3-11(13-15)4-6-12/h3-6H,7-10H2,1-2H3
InChIKeyITAWNWPIWGSXQN-UHFFFAOYSA-N
XLogP0.84
TPSA119.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-methylsulfonyloxyethyl)-4-nitrosoanilino]ethyl methanesulfonate?
The IUPAC name of 2-[N-(2-methylsulfonyloxyethyl)-4-nitrosoanilino]ethyl methanesulfonate (CID 23424) is 2-[N-(2-methylsulfonyloxyethyl)-4-nitrosoanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[N-(2-methylsulfonyloxyethyl)-4-nitrosoanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[N-(2-methylsulfonyloxyethyl)-4-nitrosoanilino]ethyl methanesulfonate is CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(N=O)cc1.
What is the InChIKey of 2-[N-(2-methylsulfonyloxyethyl)-4-nitrosoanilino]ethyl methanesulfonate?
The InChIKey is ITAWNWPIWGSXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O7S2/c1-22(16,17)20-9-7-14(8-10-21-23(2,18)19)12-5-3-11(13-15)4-6-12/h3-6H,7-10H2,1-2H3.
What are the key properties of 2-[N-(2-methylsulfonyloxyethyl)-4-nitrosoanilino]ethyl methanesulfonate?
2-[N-(2-methylsulfonyloxyethyl)-4-nitrosoanilino]ethyl methanesulfonate has a molecular weight of 366.42 g/mol, XLogP of 0.84, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-methylsulfonyloxyethyl)-4-nitrosoanilino]ethyl methanesulfonate is sourced from PubChem (CID 23424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).