5-[[(1R,2R)-2-amino-1,2-diphenylethyl]sulfamoyl]-2-sulfobenzoic acid

C21H20N2O7S2 — CID 58915465

IUPAC5-[[(1R,2R)-2-amino-1,2-diphenylethyl]sulfamoyl]-2-sulfobenzoic acid
SMILESNC(c1ccccc1)[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)O)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C21H20N2O7S2/c22-19(14-7-3-1-4-8-14)20(15-9-5-2-6-10-15)23-31(26,27)16-11-12-18(32(28,29)30)17(13-16)21(24)25/h1-13,19-20,23H,22H2,(H,24,25)(H,28,29,30)/t19?,20-/m1/s1
InChIKeyCHGZNUKVXPIMEA-GFOWMXPYSA-N
MW476.53 g/mol
LogP2.35
Rot. Bonds8

About 5-[[(1R,2R)-2-amino-1,2-diphenylethyl]sulfamoyl]-2-sulfobenzoic acid

5-[[(1R,2R)-2-amino-1,2-diphenylethyl]sulfamoyl]-2-sulfobenzoic acid (PubChem CID 58915465) has the molecular formula C21H20N2O7S2 and a molecular weight of 476.53 g/mol. Its IUPAC name is 5-[[(1R,2R)-2-amino-1,2-diphenylethyl]sulfamoyl]-2-sulfobenzoic acid.

Molecular Properties

Compound Name5-[[(1R,2R)-2-amino-1,2-diphenylethyl]sulfamoyl]-2-sulfobenzoic acid
PubChem CID58915465
Molecular FormulaC21H20N2O7S2
Molecular Weight476.53 g/mol
Exact Mass476.07
IUPAC Name5-[[(1R,2R)-2-amino-1,2-diphenylethyl]sulfamoyl]-2-sulfobenzoic acid
SMILESNC(c1ccccc1)[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)O)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C21H20N2O7S2/c22-19(14-7-3-1-4-8-14)20(15-9-5-2-6-10-15)23-31(26,27)16-11-12-18(32(28,29)30)17(13-16)21(24)25/h1-13,19-20,23H,22H2,(H,24,25)(H,28,29,30)/t19?,20-/m1/s1
InChIKeyCHGZNUKVXPIMEA-GFOWMXPYSA-N
XLogP2.35
TPSA163.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonic acid
CID 58915462
1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide
CID 122371745
4-amino-N-[(1S,2S)-2-amino-1,2-diphenylethyl]benzenesulfonamide
CID 89035973
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
N-(2-amino-1,2-diphenylethyl)-4-chlorobenzenesulfonamide
CID 23443554
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
sodium 2-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonate
CID 58915463
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene
CID 87738604
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene
CID 87738229
N-(2-amino-1,2-diphenylethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 23070407

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2R)-2-amino-1,2-diphenylethyl]sulfamoyl]-2-sulfobenzoic acid?
The IUPAC name of 5-[[(1R,2R)-2-amino-1,2-diphenylethyl]sulfamoyl]-2-sulfobenzoic acid (CID 58915465) is 5-[[(1R,2R)-2-amino-1,2-diphenylethyl]sulfamoyl]-2-sulfobenzoic acid.
What is the SMILES notation for 5-[[(1R,2R)-2-amino-1,2-diphenylethyl]sulfamoyl]-2-sulfobenzoic acid?
The canonical SMILES for 5-[[(1R,2R)-2-amino-1,2-diphenylethyl]sulfamoyl]-2-sulfobenzoic acid is NC(c1ccccc1)[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)O)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 5-[[(1R,2R)-2-amino-1,2-diphenylethyl]sulfamoyl]-2-sulfobenzoic acid?
The InChIKey is CHGZNUKVXPIMEA-GFOWMXPYSA-N. The full InChI is InChI=1S/C21H20N2O7S2/c22-19(14-7-3-1-4-8-14)20(15-9-5-2-6-10-15)23-31(26,27)16-11-12-18(32(28,29)30)17(13-16)21(24)25/h1-13,19-20,23H,22H2,(H,24,25)(H,28,29,30)/t19?,20-/m1/s1.
What are the key properties of 5-[[(1R,2R)-2-amino-1,2-diphenylethyl]sulfamoyl]-2-sulfobenzoic acid?
5-[[(1R,2R)-2-amino-1,2-diphenylethyl]sulfamoyl]-2-sulfobenzoic acid has a molecular weight of 476.53 g/mol, XLogP of 2.35, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2R)-2-amino-1,2-diphenylethyl]sulfamoyl]-2-sulfobenzoic acid is sourced from PubChem (CID 58915465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).