sodium [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-hydroxyethyl]phenyl] sulfate

C20H21N2NaO7S2 — CID 70696755

IUPACsodium [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-hydroxyethyl]phenyl] sulfate
SMILESCN(C)c1cccc2c(S(=O)(=O)NCC(O)c3ccc(OS(=O)(=O)[O-])cc3)cccc12.[Na+]
InChIInChI=1S/C20H22N2O7S2.Na/c1-22(2)18-7-3-6-17-16(18)5-4-8-20(17)30(24,25)21-13-19(23)14-9-11-15(12-10-14)29-31(26,27)28;/h3-12,19,21,23H,13H2,1-2H3,(H,26,27,28);/q;+1/p-1
InChIKeyWFOWDPYYCUPFGR-UHFFFAOYSA-M
MW488.52 g/mol
LogP-1.24
Rot. Bonds8

About sodium [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-hydroxyethyl]phenyl] sulfate

sodium [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-hydroxyethyl]phenyl] sulfate (PubChem CID 70696755) has the molecular formula C20H21N2NaO7S2 and a molecular weight of 488.52 g/mol. Its IUPAC name is sodium [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-hydroxyethyl]phenyl] sulfate.

Molecular Properties

Compound Namesodium [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-hydroxyethyl]phenyl] sulfate
PubChem CID70696755
Molecular FormulaC20H21N2NaO7S2
Molecular Weight488.52 g/mol
Exact Mass488.07
IUPAC Namesodium [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-hydroxyethyl]phenyl] sulfate
SMILESCN(C)c1cccc2c(S(=O)(=O)NCC(O)c3ccc(OS(=O)(=O)[O-])cc3)cccc12.[Na+]
InChIInChI=1S/C20H22N2O7S2.Na/c1-22(2)18-7-3-6-17-16(18)5-4-8-20(17)30(24,25)21-13-19(23)14-9-11-15(12-10-14)29-31(26,27)28;/h3-12,19,21,23H,13H2,1-2H3,(H,26,27,28);/q;+1/p-1
InChIKeyWFOWDPYYCUPFGR-UHFFFAOYSA-M
XLogP-1.24
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-hydroxyethyl]phenyl] sulfate?
The IUPAC name of sodium [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-hydroxyethyl]phenyl] sulfate (CID 70696755) is sodium [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-hydroxyethyl]phenyl] sulfate.
What is the SMILES notation for sodium [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-hydroxyethyl]phenyl] sulfate?
The canonical SMILES for sodium [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-hydroxyethyl]phenyl] sulfate is CN(C)c1cccc2c(S(=O)(=O)NCC(O)c3ccc(OS(=O)(=O)[O-])cc3)cccc12.[Na+].
What is the InChIKey of sodium [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-hydroxyethyl]phenyl] sulfate?
The InChIKey is WFOWDPYYCUPFGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N2O7S2.Na/c1-22(2)18-7-3-6-17-16(18)5-4-8-20(17)30(24,25)21-13-19(23)14-9-11-15(12-10-14)29-31(26,27)28;/h3-12,19,21,23H,13H2,1-2H3,(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-hydroxyethyl]phenyl] sulfate?
sodium [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-hydroxyethyl]phenyl] sulfate has a molecular weight of 488.52 g/mol, XLogP of -1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-hydroxyethyl]phenyl] sulfate is sourced from PubChem (CID 70696755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).