N-[[(2-methoxyphenyl)sulfonylmethyl-methylamino]-pentylsulfanylphosphinothioyl]-N-methylacetamide

C17H29N2O4PS3 — CID 70514532

IUPACN-[[(2-methoxyphenyl)sulfonylmethyl-methylamino]-pentylsulfanylphosphinothioyl]-N-methylacetamide
SMILESCCCCCSP(=S)(N(C)CS(=O)(=O)c1ccccc1OC)N(C)C(C)=O
InChIInChI=1S/C17H29N2O4PS3/c1-6-7-10-13-26-24(25,19(4)15(2)20)18(3)14-27(21,22)17-12-9-8-11-16(17)23-5/h8-9,11-12H,6-7,10,13-14H2,1-5H3
InChIKeyVAXFGXSYIJMJGV-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.98
Rot. Bonds11

About N-[[(2-methoxyphenyl)sulfonylmethyl-methylamino]-pentylsulfanylphosphinothioyl]-N-methylacetamide

N-[[(2-methoxyphenyl)sulfonylmethyl-methylamino]-pentylsulfanylphosphinothioyl]-N-methylacetamide (PubChem CID 70514532) has the molecular formula C17H29N2O4PS3 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[[(2-methoxyphenyl)sulfonylmethyl-methylamino]-pentylsulfanylphosphinothioyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[(2-methoxyphenyl)sulfonylmethyl-methylamino]-pentylsulfanylphosphinothioyl]-N-methylacetamide
PubChem CID70514532
Molecular FormulaC17H29N2O4PS3
Molecular Weight452.60 g/mol
Exact Mass452.10
IUPAC NameN-[[(2-methoxyphenyl)sulfonylmethyl-methylamino]-pentylsulfanylphosphinothioyl]-N-methylacetamide
SMILESCCCCCSP(=S)(N(C)CS(=O)(=O)c1ccccc1OC)N(C)C(C)=O
InChIInChI=1S/C17H29N2O4PS3/c1-6-7-10-13-26-24(25,19(4)15(2)20)18(3)14-27(21,22)17-12-9-8-11-16(17)23-5/h8-9,11-12H,6-7,10,13-14H2,1-5H3
InChIKeyVAXFGXSYIJMJGV-UHFFFAOYSA-N
XLogP3.98
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.98
H-Bond Donors ≤ 50
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-methoxyphenyl)sulfonylmethyl-methylamino]-pentylsulfanylphosphinothioyl]-N-methylacetamide?
The IUPAC name of N-[[(2-methoxyphenyl)sulfonylmethyl-methylamino]-pentylsulfanylphosphinothioyl]-N-methylacetamide (CID 70514532) is N-[[(2-methoxyphenyl)sulfonylmethyl-methylamino]-pentylsulfanylphosphinothioyl]-N-methylacetamide.
What is the SMILES notation for N-[[(2-methoxyphenyl)sulfonylmethyl-methylamino]-pentylsulfanylphosphinothioyl]-N-methylacetamide?
The canonical SMILES for N-[[(2-methoxyphenyl)sulfonylmethyl-methylamino]-pentylsulfanylphosphinothioyl]-N-methylacetamide is CCCCCSP(=S)(N(C)CS(=O)(=O)c1ccccc1OC)N(C)C(C)=O.
What is the InChIKey of N-[[(2-methoxyphenyl)sulfonylmethyl-methylamino]-pentylsulfanylphosphinothioyl]-N-methylacetamide?
The InChIKey is VAXFGXSYIJMJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N2O4PS3/c1-6-7-10-13-26-24(25,19(4)15(2)20)18(3)14-27(21,22)17-12-9-8-11-16(17)23-5/h8-9,11-12H,6-7,10,13-14H2,1-5H3.
What are the key properties of N-[[(2-methoxyphenyl)sulfonylmethyl-methylamino]-pentylsulfanylphosphinothioyl]-N-methylacetamide?
N-[[(2-methoxyphenyl)sulfonylmethyl-methylamino]-pentylsulfanylphosphinothioyl]-N-methylacetamide has a molecular weight of 452.60 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-methoxyphenyl)sulfonylmethyl-methylamino]-pentylsulfanylphosphinothioyl]-N-methylacetamide is sourced from PubChem (CID 70514532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).