sodium 2-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonate

C20H19N2NaO5S2 — CID 58915463

IUPACsodium 2-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonate
SMILESN[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)c1ccccc1S(=O)(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C20H20N2O5S2.Na/c21-19(15-9-3-1-4-10-15)20(16-11-5-2-6-12-16)22-28(23,24)17-13-7-8-14-18(17)29(25,26)27;/h1-14,19-20,22H,21H2,(H,25,26,27);/q;+1/p-1/t19-,20-;/m0./s1
InChIKeyUIRMPYXBKMTYJJ-FKLPMGAJSA-M
MW454.51 g/mol
LogP-0.69
Rot. Bonds7

About sodium 2-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonate

sodium 2-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonate (PubChem CID 58915463) has the molecular formula C20H19N2NaO5S2 and a molecular weight of 454.51 g/mol. Its IUPAC name is sodium 2-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 2-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonate
PubChem CID58915463
Molecular FormulaC20H19N2NaO5S2
Molecular Weight454.51 g/mol
Exact Mass454.06
IUPAC Namesodium 2-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonate
SMILESN[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)c1ccccc1S(=O)(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C20H20N2O5S2.Na/c21-19(15-9-3-1-4-10-15)20(16-11-5-2-6-12-16)22-28(23,24)17-13-7-8-14-18(17)29(25,26)27;/h1-14,19-20,22H,21H2,(H,25,26,27);/q;+1/p-1/t19-,20-;/m0./s1
InChIKeyUIRMPYXBKMTYJJ-FKLPMGAJSA-M
XLogP-0.69
TPSA129.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(1S,2S)-2-amino-1,2-diphenylethyl]benzenesulfonamide
CID 89035973
4-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonic acid
CID 58915462
N-(2-amino-1,2-diphenylethyl)-4-chlorobenzenesulfonamide
CID 23443554
1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide
CID 122371745
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
N-(2-amino-1,2-diphenylethyl)-2,4-dimethoxybenzenesulfonamide
CID 122362570
N-(2-amino-1,2-diphenylethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 23070407
N-[(1R,2R)-2-amino-1,2-diphenylethyl]naphthalene-2-sulfonamide;benzene;ruthenium
CID 87738093
N-[(1R,2R)-2-amino-1,2-diphenylethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 10259280
N-(2-amino-1,2-diphenylethyl)-3,5-dimethylbenzenesulfonamide
CID 23020097
5-[[(1R,2R)-2-amino-1,2-diphenylethyl]sulfamoyl]-2-sulfobenzoic acid
CID 58915465

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonate?
The IUPAC name of sodium 2-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonate (CID 58915463) is sodium 2-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonate.
What is the SMILES notation for sodium 2-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonate?
The canonical SMILES for sodium 2-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonate is N[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)c1ccccc1S(=O)(=O)[O-])c1ccccc1.[Na+].
What is the InChIKey of sodium 2-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonate?
The InChIKey is UIRMPYXBKMTYJJ-FKLPMGAJSA-M. The full InChI is InChI=1S/C20H20N2O5S2.Na/c21-19(15-9-3-1-4-10-15)20(16-11-5-2-6-12-16)22-28(23,24)17-13-7-8-14-18(17)29(25,26)27;/h1-14,19-20,22H,21H2,(H,25,26,27);/q;+1/p-1/t19-,20-;/m0./s1.
What are the key properties of sodium 2-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonate?
sodium 2-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonate has a molecular weight of 454.51 g/mol, XLogP of -0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonate is sourced from PubChem (CID 58915463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).