1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide

C34H34N4O4S2 — CID 122371745

IUPAC1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide
SMILESN[C@H](c1ccccc1)[C@H](NS(=O)(=O)c1cccc(S(=O)(=O)N[C@H](c2ccccc2)[C@H](N)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C34H34N4O4S2/c35-31(25-14-5-1-6-15-25)33(27-18-9-3-10-19-27)37-43(39,40)29-22-13-23-30(24-29)44(41,42)38-34(28-20-11-4-12-21-28)32(36)26-16-7-2-8-17-26/h1-24,31-34,37-38H,35-36H2/t31-,32-,33-,34-/m1/s1
InChIKeyYGPIUMAWZROISU-YFRBGRBWSA-N
MW626.80 g/mol
LogP5.13
Rot. Bonds12

About 1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide

1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide (PubChem CID 122371745) has the molecular formula C34H34N4O4S2 and a molecular weight of 626.80 g/mol. Its IUPAC name is 1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide
PubChem CID122371745
Molecular FormulaC34H34N4O4S2
Molecular Weight626.80 g/mol
Exact Mass626.20
IUPAC Name1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide
SMILESN[C@H](c1ccccc1)[C@H](NS(=O)(=O)c1cccc(S(=O)(=O)N[C@H](c2ccccc2)[C@H](N)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C34H34N4O4S2/c35-31(25-14-5-1-6-15-25)33(27-18-9-3-10-19-27)37-43(39,40)29-22-13-23-30(24-29)44(41,42)38-34(28-20-11-4-12-21-28)32(36)26-16-7-2-8-17-26/h1-24,31-34,37-38H,35-36H2/t31-,32-,33-,34-/m1/s1
InChIKeyYGPIUMAWZROISU-YFRBGRBWSA-N
XLogP5.13
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide with MolForge

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Launch Full Analysis

Related Compounds

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
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
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
5-[[(1R,2R)-2-amino-1,2-diphenylethyl]sulfamoyl]-2-sulfobenzoic acid
CID 58915465
N-(2-amino-1,2-diphenylethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 23070407
N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 90254730
N-[(1S)-2-methyl-1-phenylpropyl]benzenesulfonamide
CID 40522121
sodium 2-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonate
CID 58915463

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide?
The IUPAC name of 1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide (CID 122371745) is 1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide.
What is the SMILES notation for 1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide?
The canonical SMILES for 1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide is N[C@H](c1ccccc1)[C@H](NS(=O)(=O)c1cccc(S(=O)(=O)N[C@H](c2ccccc2)[C@H](N)c2ccccc2)c1)c1ccccc1.
What is the InChIKey of 1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide?
The InChIKey is YGPIUMAWZROISU-YFRBGRBWSA-N. The full InChI is InChI=1S/C34H34N4O4S2/c35-31(25-14-5-1-6-15-25)33(27-18-9-3-10-19-27)37-43(39,40)29-22-13-23-30(24-29)44(41,42)38-34(28-20-11-4-12-21-28)32(36)26-16-7-2-8-17-26/h1-24,31-34,37-38H,35-36H2/t31-,32-,33-,34-/m1/s1.
What are the key properties of 1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide?
1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide has a molecular weight of 626.80 g/mol, XLogP of 5.13, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide is sourced from PubChem (CID 122371745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).