5-[2-[2-(2-ethoxyphenoxy)ethyl-nitrosoamino]propyl]-2-methoxybenzenesulfonamide

C20H27N3O6S — CID 170458080

IUPAC5-[2-[2-(2-ethoxyphenoxy)ethyl-nitrosoamino]propyl]-2-methoxybenzenesulfonamide
SMILESCCOc1ccccc1OCCN(N=O)C(C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C20H27N3O6S/c1-4-28-17-7-5-6-8-18(17)29-12-11-23(22-24)15(2)13-16-9-10-19(27-3)20(14-16)30(21,25)26/h5-10,14-15H,4,11-13H2,1-3H3,(H2,21,25,26)
InChIKeyLFRHEOVVLUGWRH-UHFFFAOYSA-N
MW437.52 g/mol
LogP2.73
Rot. Bonds12

About 5-[2-[2-(2-ethoxyphenoxy)ethyl-nitrosoamino]propyl]-2-methoxybenzenesulfonamide

5-[2-[2-(2-ethoxyphenoxy)ethyl-nitrosoamino]propyl]-2-methoxybenzenesulfonamide (PubChem CID 170458080) has the molecular formula C20H27N3O6S and a molecular weight of 437.52 g/mol. Its IUPAC name is 5-[2-[2-(2-ethoxyphenoxy)ethyl-nitrosoamino]propyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[2-[2-(2-ethoxyphenoxy)ethyl-nitrosoamino]propyl]-2-methoxybenzenesulfonamide
PubChem CID170458080
Molecular FormulaC20H27N3O6S
Molecular Weight437.52 g/mol
Exact Mass437.16
IUPAC Name5-[2-[2-(2-ethoxyphenoxy)ethyl-nitrosoamino]propyl]-2-methoxybenzenesulfonamide
SMILESCCOc1ccccc1OCCN(N=O)C(C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C20H27N3O6S/c1-4-28-17-7-5-6-8-18(17)29-12-11-23(22-24)15(2)13-16-9-10-19(27-3)20(14-16)30(21,25)26/h5-10,14-15H,4,11-13H2,1-3H3,(H2,21,25,26)
InChIKeyLFRHEOVVLUGWRH-UHFFFAOYSA-N
XLogP2.73
TPSA120.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(2-ethoxyphenoxy)ethyl-nitrosoamino]propyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[2-[2-(2-ethoxyphenoxy)ethyl-nitrosoamino]propyl]-2-methoxybenzenesulfonamide (CID 170458080) is 5-[2-[2-(2-ethoxyphenoxy)ethyl-nitrosoamino]propyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[2-[2-(2-ethoxyphenoxy)ethyl-nitrosoamino]propyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[2-[2-(2-ethoxyphenoxy)ethyl-nitrosoamino]propyl]-2-methoxybenzenesulfonamide is CCOc1ccccc1OCCN(N=O)C(C)Cc1ccc(OC)c(S(N)(=O)=O)c1.
What is the InChIKey of 5-[2-[2-(2-ethoxyphenoxy)ethyl-nitrosoamino]propyl]-2-methoxybenzenesulfonamide?
The InChIKey is LFRHEOVVLUGWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6S/c1-4-28-17-7-5-6-8-18(17)29-12-11-23(22-24)15(2)13-16-9-10-19(27-3)20(14-16)30(21,25)26/h5-10,14-15H,4,11-13H2,1-3H3,(H2,21,25,26).
What are the key properties of 5-[2-[2-(2-ethoxyphenoxy)ethyl-nitrosoamino]propyl]-2-methoxybenzenesulfonamide?
5-[2-[2-(2-ethoxyphenoxy)ethyl-nitrosoamino]propyl]-2-methoxybenzenesulfonamide has a molecular weight of 437.52 g/mol, XLogP of 2.73, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(2-ethoxyphenoxy)ethyl-nitrosoamino]propyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 170458080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).