[6-amino-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexyl] diethyl phosphate

C20H38N3O6PS — CID 66790845

IUPAC[6-amino-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OCC(CCCCN)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C20H38N3O6PS/c1-5-27-30(24,28-6-2)29-16-19(9-7-8-14-21)23(15-17(3)4)31(25,26)20-12-10-18(22)11-13-20/h10-13,17,19H,5-9,14-16,21-22H2,1-4H3
InChIKeyRIJQIRGRSFUUGK-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.61
Rot. Bonds16

About [6-amino-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexyl] diethyl phosphate

[6-amino-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexyl] diethyl phosphate (PubChem CID 66790845) has the molecular formula C20H38N3O6PS and a molecular weight of 479.58 g/mol. Its IUPAC name is [6-amino-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexyl] diethyl phosphate.

Molecular Properties

Compound Name[6-amino-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexyl] diethyl phosphate
PubChem CID66790845
Molecular FormulaC20H38N3O6PS
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Name[6-amino-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OCC(CCCCN)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C20H38N3O6PS/c1-5-27-30(24,28-6-2)29-16-19(9-7-8-14-21)23(15-17(3)4)31(25,26)20-12-10-18(22)11-13-20/h10-13,17,19H,5-9,14-16,21-22H2,1-4H3
InChIKeyRIJQIRGRSFUUGK-UHFFFAOYSA-N
XLogP3.61
TPSA134.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-amino-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexyl] diethyl phosphate?
The IUPAC name of [6-amino-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexyl] diethyl phosphate (CID 66790845) is [6-amino-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexyl] diethyl phosphate.
What is the SMILES notation for [6-amino-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexyl] diethyl phosphate?
The canonical SMILES for [6-amino-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexyl] diethyl phosphate is CCOP(=O)(OCC)OCC(CCCCN)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of [6-amino-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexyl] diethyl phosphate?
The InChIKey is RIJQIRGRSFUUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N3O6PS/c1-5-27-30(24,28-6-2)29-16-19(9-7-8-14-21)23(15-17(3)4)31(25,26)20-12-10-18(22)11-13-20/h10-13,17,19H,5-9,14-16,21-22H2,1-4H3.
What are the key properties of [6-amino-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexyl] diethyl phosphate?
[6-amino-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexyl] diethyl phosphate has a molecular weight of 479.58 g/mol, XLogP of 3.61, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexyl] diethyl phosphate is sourced from PubChem (CID 66790845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).