N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-(2-methoxyethyl)methanesulfonamide

C9H23N2O4PS2 — CID 54522365

IUPACN-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-(2-methoxyethyl)methanesulfonamide
SMILESCCC(C)SP(=O)(NC)N(CCOC)S(C)(=O)=O
InChIInChI=1S/C9H23N2O4PS2/c1-6-9(2)17-16(12,10-3)11(7-8-15-4)18(5,13)14/h9H,6-8H2,1-5H3,(H,10,12)
InChIKeyYQSDELIYMHRBKS-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.75
Rot. Bonds9

About N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-(2-methoxyethyl)methanesulfonamide

N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-(2-methoxyethyl)methanesulfonamide (PubChem CID 54522365) has the molecular formula C9H23N2O4PS2 and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-(2-methoxyethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-(2-methoxyethyl)methanesulfonamide
PubChem CID54522365
Molecular FormulaC9H23N2O4PS2
Molecular Weight318.40 g/mol
Exact Mass318.08
IUPAC NameN-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-(2-methoxyethyl)methanesulfonamide
SMILESCCC(C)SP(=O)(NC)N(CCOC)S(C)(=O)=O
InChIInChI=1S/C9H23N2O4PS2/c1-6-9(2)17-16(12,10-3)11(7-8-15-4)18(5,13)14/h9H,6-8H2,1-5H3,(H,10,12)
InChIKeyYQSDELIYMHRBKS-UHFFFAOYSA-N
XLogP1.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-(2-methoxyethyl)methanesulfonamide 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 N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-(2-methoxyethyl)methanesulfonamide?
The IUPAC name of N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-(2-methoxyethyl)methanesulfonamide (CID 54522365) is N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-(2-methoxyethyl)methanesulfonamide.
What is the SMILES notation for N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-(2-methoxyethyl)methanesulfonamide?
The canonical SMILES for N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-(2-methoxyethyl)methanesulfonamide is CCC(C)SP(=O)(NC)N(CCOC)S(C)(=O)=O.
What is the InChIKey of N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-(2-methoxyethyl)methanesulfonamide?
The InChIKey is YQSDELIYMHRBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23N2O4PS2/c1-6-9(2)17-16(12,10-3)11(7-8-15-4)18(5,13)14/h9H,6-8H2,1-5H3,(H,10,12).
What are the key properties of N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-(2-methoxyethyl)methanesulfonamide?
N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-(2-methoxyethyl)methanesulfonamide has a molecular weight of 318.40 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-(2-methoxyethyl)methanesulfonamide is sourced from PubChem (CID 54522365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).