4-(benzenesulfinyl)-N-[bis(diethoxyphosphoryl)methyl]butan-1-amine

C19H35NO7P2S — CID 15230147

IUPAC4-(benzenesulfinyl)-N-[bis(diethoxyphosphoryl)methyl]butan-1-amine
SMILESCCOP(=O)(OCC)C(NCCCCS(=O)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C19H35NO7P2S/c1-5-24-28(21,25-6-2)19(29(22,26-7-3)27-8-4)20-16-12-13-17-30(23)18-14-10-9-11-15-18/h9-11,14-15,19-20H,5-8,12-13,16-17H2,1-4H3
InChIKeyPBTXIXHMIPWPKC-UHFFFAOYSA-N
MW483.50 g/mol
LogP4.98
Rot. Bonds17

About 4-(benzenesulfinyl)-N-[bis(diethoxyphosphoryl)methyl]butan-1-amine

4-(benzenesulfinyl)-N-[bis(diethoxyphosphoryl)methyl]butan-1-amine (PubChem CID 15230147) has the molecular formula C19H35NO7P2S and a molecular weight of 483.50 g/mol. Its IUPAC name is 4-(benzenesulfinyl)-N-[bis(diethoxyphosphoryl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-(benzenesulfinyl)-N-[bis(diethoxyphosphoryl)methyl]butan-1-amine
PubChem CID15230147
Molecular FormulaC19H35NO7P2S
Molecular Weight483.50 g/mol
Exact Mass483.16
IUPAC Name4-(benzenesulfinyl)-N-[bis(diethoxyphosphoryl)methyl]butan-1-amine
SMILESCCOP(=O)(OCC)C(NCCCCS(=O)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C19H35NO7P2S/c1-5-24-28(21,25-6-2)19(29(22,26-7-3)27-8-4)20-16-12-13-17-30(23)18-14-10-9-11-15-18/h9-11,14-15,19-20H,5-8,12-13,16-17H2,1-4H3
InChIKeyPBTXIXHMIPWPKC-UHFFFAOYSA-N
XLogP4.98
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphorylethylsulfinylbenzene
CID 12956686
3-(benzenesulfinyl)-N-(2-methoxyethyl)propan-1-amine
CID 64660415
6-(benzenesulfinyl)hexylsulfinylbenzene
CID 15525512
octadecylsulfinylbenzene
CID 10937741
N-[bis(diethoxyphosphoryl)methyl]-4-(4-methoxyphenyl)sulfanylbutan-1-amine
CID 57166923
N-[2-(benzenesulfinyl)ethyl]-1-methoxypropan-2-amine
CID 115718675
N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide
CID 85216866
4-(benzenesulfinyl)butylazanium chloride
CID 118514356
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
3-(benzenesulfinyl)propyl-trimethoxysilane
CID 18512472
1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine
CID 5325126
3-(4-fluorophenyl)sulfinyl-N-propan-2-ylpropan-1-amine
CID 64657510

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfinyl)-N-[bis(diethoxyphosphoryl)methyl]butan-1-amine?
The IUPAC name of 4-(benzenesulfinyl)-N-[bis(diethoxyphosphoryl)methyl]butan-1-amine (CID 15230147) is 4-(benzenesulfinyl)-N-[bis(diethoxyphosphoryl)methyl]butan-1-amine.
What is the SMILES notation for 4-(benzenesulfinyl)-N-[bis(diethoxyphosphoryl)methyl]butan-1-amine?
The canonical SMILES for 4-(benzenesulfinyl)-N-[bis(diethoxyphosphoryl)methyl]butan-1-amine is CCOP(=O)(OCC)C(NCCCCS(=O)c1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of 4-(benzenesulfinyl)-N-[bis(diethoxyphosphoryl)methyl]butan-1-amine?
The InChIKey is PBTXIXHMIPWPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO7P2S/c1-5-24-28(21,25-6-2)19(29(22,26-7-3)27-8-4)20-16-12-13-17-30(23)18-14-10-9-11-15-18/h9-11,14-15,19-20H,5-8,12-13,16-17H2,1-4H3.
What are the key properties of 4-(benzenesulfinyl)-N-[bis(diethoxyphosphoryl)methyl]butan-1-amine?
4-(benzenesulfinyl)-N-[bis(diethoxyphosphoryl)methyl]butan-1-amine has a molecular weight of 483.50 g/mol, XLogP of 4.98, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfinyl)-N-[bis(diethoxyphosphoryl)methyl]butan-1-amine is sourced from PubChem (CID 15230147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).