N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonamide

C14H24NO5PS2 — CID 581984

IUPACN-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonamide
SMILESCC(C)OP(=O)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H24NO5PS2/c1-12(2)19-21(16,20-13(3)4)22-11-10-15-23(17,18)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3
InChIKeyXFTSUNODOZMOBM-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.66
Rot. Bonds10

About N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonamide

N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonamide (PubChem CID 581984) has the molecular formula C14H24NO5PS2 and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonamide
PubChem CID581984
Molecular FormulaC14H24NO5PS2
Molecular Weight381.46 g/mol
Exact Mass381.08
IUPAC NameN-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonamide
SMILESCC(C)OP(=O)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H24NO5PS2/c1-12(2)19-21(16,20-13(3)4)22-11-10-15-23(17,18)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3
InChIKeyXFTSUNODOZMOBM-UHFFFAOYSA-N
XLogP3.66
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonamide?
The IUPAC name of N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonamide (CID 581984) is N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonamide?
The canonical SMILES for N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonamide is CC(C)OP(=O)(OC(C)C)SCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonamide?
The InChIKey is XFTSUNODOZMOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24NO5PS2/c1-12(2)19-21(16,20-13(3)4)22-11-10-15-23(17,18)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3.
What are the key properties of N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonamide?
N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonamide has a molecular weight of 381.46 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-di(propan-2-yloxy)phosphorylsulfanylethyl]benzenesulfonamide is sourced from PubChem (CID 581984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).