4-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonic acid

C20H20N2O5S2 — CID 58915462

IUPAC4-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonic acid
SMILESN[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)O)cc1)c1ccccc1
InChIInChI=1S/C20H20N2O5S2/c21-19(15-7-3-1-4-8-15)20(16-9-5-2-6-10-16)22-28(23,24)17-11-13-18(14-12-17)29(25,26)27/h1-14,19-20,22H,21H2,(H,25,26,27)/t19-,20-/m0/s1
InChIKeyOEAUQZTYDZXUNJ-PMACEKPBSA-N
MW432.52 g/mol
LogP2.65
Rot. Bonds7

About 4-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonic acid

4-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonic acid (PubChem CID 58915462) has the molecular formula C20H20N2O5S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonic acid
PubChem CID58915462
Molecular FormulaC20H20N2O5S2
Molecular Weight432.52 g/mol
Exact Mass432.08
IUPAC Name4-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonic acid
SMILESN[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)O)cc1)c1ccccc1
InChIInChI=1S/C20H20N2O5S2/c21-19(15-7-3-1-4-8-15)20(16-9-5-2-6-10-16)22-28(23,24)17-11-13-18(14-12-17)29(25,26)27/h1-14,19-20,22H,21H2,(H,25,26,27)/t19-,20-/m0/s1
InChIKeyOEAUQZTYDZXUNJ-PMACEKPBSA-N
XLogP2.65
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
N-(2-amino-1,2-diphenylethyl)-4-chlorobenzenesulfonamide
CID 23443554
5-[[(1R,2R)-2-amino-1,2-diphenylethyl]sulfamoyl]-2-sulfobenzoic acid
CID 58915465
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide
CID 122371745
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene
CID 87738229
N-[(1R,2R)-2-amino-1,2-diphenylethyl]naphthalene-2-sulfonamide;benzene;ruthenium
CID 87738093
N-(2-amino-1,2-diphenylethyl)-3,5-dimethylbenzenesulfonamide
CID 23020097
sodium 2-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonate
CID 58915463
N-(2-amino-1,2-diphenylethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 23070407
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-1,1,1-trifluoromethanesulfonamide;benzene;ruthenium
CID 87738359

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonic acid?
The IUPAC name of 4-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonic acid (CID 58915462) is 4-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonic acid?
The canonical SMILES for 4-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonic acid is N[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonic acid?
The InChIKey is OEAUQZTYDZXUNJ-PMACEKPBSA-N. The full InChI is InChI=1S/C20H20N2O5S2/c21-19(15-7-3-1-4-8-15)20(16-9-5-2-6-10-16)22-28(23,24)17-11-13-18(14-12-17)29(25,26)27/h1-14,19-20,22H,21H2,(H,25,26,27)/t19-,20-/m0/s1.
What are the key properties of 4-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonic acid?
4-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonic acid has a molecular weight of 432.52 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonic acid is sourced from PubChem (CID 58915462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).