sodium 2-[(4-methylphenyl)sulfonyl-propylamino]ethyl sulfate

C12H18NNaO6S2 — CID 59872860

IUPACsodium 2-[(4-methylphenyl)sulfonyl-propylamino]ethyl sulfate
SMILESCCCN(CCOS(=O)(=O)[O-])S(=O)(=O)c1ccc(C)cc1.[Na+]
InChIInChI=1S/C12H19NO6S2.Na/c1-3-8-13(9-10-19-21(16,17)18)20(14,15)12-6-4-11(2)5-7-12;/h4-7H,3,8-10H2,1-2H3,(H,16,17,18);/q;+1/p-1
InChIKeyXHIMIMAFTQELIC-UHFFFAOYSA-M
MW359.40 g/mol
LogP-2.12
Rot. Bonds8

About sodium 2-[(4-methylphenyl)sulfonyl-propylamino]ethyl sulfate

sodium 2-[(4-methylphenyl)sulfonyl-propylamino]ethyl sulfate (PubChem CID 59872860) has the molecular formula C12H18NNaO6S2 and a molecular weight of 359.40 g/mol. Its IUPAC name is sodium 2-[(4-methylphenyl)sulfonyl-propylamino]ethyl sulfate.

Molecular Properties

Compound Namesodium 2-[(4-methylphenyl)sulfonyl-propylamino]ethyl sulfate
PubChem CID59872860
Molecular FormulaC12H18NNaO6S2
Molecular Weight359.40 g/mol
Exact Mass359.05
IUPAC Namesodium 2-[(4-methylphenyl)sulfonyl-propylamino]ethyl sulfate
SMILESCCCN(CCOS(=O)(=O)[O-])S(=O)(=O)c1ccc(C)cc1.[Na+]
InChIInChI=1S/C12H19NO6S2.Na/c1-3-8-13(9-10-19-21(16,17)18)20(14,15)12-6-4-11(2)5-7-12;/h4-7H,3,8-10H2,1-2H3,(H,16,17,18);/q;+1/p-1
InChIKeyXHIMIMAFTQELIC-UHFFFAOYSA-M
XLogP-2.12
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 5-2.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 91734520
N-(2-aminoethyl)-4-methyl-N-propylbenzenesulfonamide
CID 61348592
N-(3-aminopropyl)-4-methyl-N-propylbenzenesulfonamide
CID 43136951
N-(cyclopropylmethyl)-4-methyl-N-propylbenzenesulfonamide
CID 23996210
4-(dipropylsulfamoyl)benzenesulfonyl chloride
CID 154093021
2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate
CID 141138384
N-(7-heptoxyheptyl)-4-methyl-N-tetradecylbenzenesulfonamide
CID 171730221
N-ethyl-N-[2-[2-[2-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 100986628
3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(3-methylsulfonyloxypropyl)amino]butyl]amino]propyl methanesulfonate
CID 23242814
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
N,N-dipropylbenzenesulfonamide
CID 4053954
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(4-methylphenyl)sulfonyl-propylamino]ethyl sulfate?
The IUPAC name of sodium 2-[(4-methylphenyl)sulfonyl-propylamino]ethyl sulfate (CID 59872860) is sodium 2-[(4-methylphenyl)sulfonyl-propylamino]ethyl sulfate.
What is the SMILES notation for sodium 2-[(4-methylphenyl)sulfonyl-propylamino]ethyl sulfate?
The canonical SMILES for sodium 2-[(4-methylphenyl)sulfonyl-propylamino]ethyl sulfate is CCCN(CCOS(=O)(=O)[O-])S(=O)(=O)c1ccc(C)cc1.[Na+].
What is the InChIKey of sodium 2-[(4-methylphenyl)sulfonyl-propylamino]ethyl sulfate?
The InChIKey is XHIMIMAFTQELIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19NO6S2.Na/c1-3-8-13(9-10-19-21(16,17)18)20(14,15)12-6-4-11(2)5-7-12;/h4-7H,3,8-10H2,1-2H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 2-[(4-methylphenyl)sulfonyl-propylamino]ethyl sulfate?
sodium 2-[(4-methylphenyl)sulfonyl-propylamino]ethyl sulfate has a molecular weight of 359.40 g/mol, XLogP of -2.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(4-methylphenyl)sulfonyl-propylamino]ethyl sulfate is sourced from PubChem (CID 59872860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).