N-[2-(cyanomethoxy)phenyl]-3-phenylmethoxypropane-1-sulfonamide

C18H20N2O4S — CID 114286058

IUPACN-[2-(cyanomethoxy)phenyl]-3-phenylmethoxypropane-1-sulfonamide
SMILESN#CCOc1ccccc1NS(=O)(=O)CCCOCc1ccccc1
InChIInChI=1S/C18H20N2O4S/c19-11-13-24-18-10-5-4-9-17(18)20-25(21,22)14-6-12-23-15-16-7-2-1-3-8-16/h1-5,7-10,20H,6,12-15H2
InChIKeyYZHCLFLTZKMDDS-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.94
Rot. Bonds10

About N-[2-(cyanomethoxy)phenyl]-3-phenylmethoxypropane-1-sulfonamide

N-[2-(cyanomethoxy)phenyl]-3-phenylmethoxypropane-1-sulfonamide (PubChem CID 114286058) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[2-(cyanomethoxy)phenyl]-3-phenylmethoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(cyanomethoxy)phenyl]-3-phenylmethoxypropane-1-sulfonamide
PubChem CID114286058
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC NameN-[2-(cyanomethoxy)phenyl]-3-phenylmethoxypropane-1-sulfonamide
SMILESN#CCOc1ccccc1NS(=O)(=O)CCCOCc1ccccc1
InChIInChI=1S/C18H20N2O4S/c19-11-13-24-18-10-5-4-9-17(18)20-25(21,22)14-6-12-23-15-16-7-2-1-3-8-16/h1-5,7-10,20H,6,12-15H2
InChIKeyYZHCLFLTZKMDDS-UHFFFAOYSA-N
XLogP2.94
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethoxy)phenyl]-3-phenylmethoxypropane-1-sulfonamide?
The IUPAC name of N-[2-(cyanomethoxy)phenyl]-3-phenylmethoxypropane-1-sulfonamide (CID 114286058) is N-[2-(cyanomethoxy)phenyl]-3-phenylmethoxypropane-1-sulfonamide.
What is the SMILES notation for N-[2-(cyanomethoxy)phenyl]-3-phenylmethoxypropane-1-sulfonamide?
The canonical SMILES for N-[2-(cyanomethoxy)phenyl]-3-phenylmethoxypropane-1-sulfonamide is N#CCOc1ccccc1NS(=O)(=O)CCCOCc1ccccc1.
What is the InChIKey of N-[2-(cyanomethoxy)phenyl]-3-phenylmethoxypropane-1-sulfonamide?
The InChIKey is YZHCLFLTZKMDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c19-11-13-24-18-10-5-4-9-17(18)20-25(21,22)14-6-12-23-15-16-7-2-1-3-8-16/h1-5,7-10,20H,6,12-15H2.
What are the key properties of N-[2-(cyanomethoxy)phenyl]-3-phenylmethoxypropane-1-sulfonamide?
N-[2-(cyanomethoxy)phenyl]-3-phenylmethoxypropane-1-sulfonamide has a molecular weight of 360.44 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethoxy)phenyl]-3-phenylmethoxypropane-1-sulfonamide is sourced from PubChem (CID 114286058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).