N-[(1R,2R)-2-amino-1,2-diphenylethyl]-1-(4-methylphenyl)-1-oxomethanesulfonamide

C22H22N2O3S — CID 87616678

IUPACN-[(1R,2R)-2-amino-1,2-diphenylethyl]-1-(4-methylphenyl)-1-oxomethanesulfonamide
SMILESCc1ccc(C(=O)S(=O)(=O)N[C@H](c2ccccc2)[C@H](N)c2ccccc2)cc1
InChIInChI=1S/C22H22N2O3S/c1-16-12-14-19(15-13-16)22(25)28(26,27)24-21(18-10-6-3-7-11-18)20(23)17-8-4-2-5-9-17/h2-15,20-21,24H,23H2,1H3/t20-,21-/m1/s1
InChIKeyGRYZDLVGPOLTBM-NHCUHLMSSA-N
MW394.50 g/mol
LogP3.50
Rot. Bonds6

About N-[(1R,2R)-2-amino-1,2-diphenylethyl]-1-(4-methylphenyl)-1-oxomethanesulfonamide

N-[(1R,2R)-2-amino-1,2-diphenylethyl]-1-(4-methylphenyl)-1-oxomethanesulfonamide (PubChem CID 87616678) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[(1R,2R)-2-amino-1,2-diphenylethyl]-1-(4-methylphenyl)-1-oxomethanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-amino-1,2-diphenylethyl]-1-(4-methylphenyl)-1-oxomethanesulfonamide
PubChem CID87616678
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC NameN-[(1R,2R)-2-amino-1,2-diphenylethyl]-1-(4-methylphenyl)-1-oxomethanesulfonamide
SMILESCc1ccc(C(=O)S(=O)(=O)N[C@H](c2ccccc2)[C@H](N)c2ccccc2)cc1
InChIInChI=1S/C22H22N2O3S/c1-16-12-14-19(15-13-16)22(25)28(26,27)24-21(18-10-6-3-7-11-18)20(23)17-8-4-2-5-9-17/h2-15,20-21,24H,23H2,1H3/t20-,21-/m1/s1
InChIKeyGRYZDLVGPOLTBM-NHCUHLMSSA-N
XLogP3.50
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1R,2R)-2-amino-1,2-diphenylethyl]-1-(4-methylphenyl)-1-oxomethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(1R,2R)-2-amino-1,2-diphenylethyl]methanesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium(1+);chloride
CID 71744443
N-(2-amino-1,2-diphenylethyl)-3,5-dimethylbenzenesulfonamide
CID 23020097
N-[(1S,2S)-2-amino-1,2-diphenylethyl]methanesulfonamide;ruthenium(1+);1,3,5-trimethylbenzene;chloride
CID 71744476
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
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-1,1,1-trifluoromethanesulfonamide;benzene;ruthenium
CID 87738359
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium
CID 87738223
N-(2-amino-1,2-diphenylethyl)-3-methyl-2-propan-2-ylbutane-1-sulfonamide
CID 59537696
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene
CID 87738604
4-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonic acid
CID 58915462

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-amino-1,2-diphenylethyl]-1-(4-methylphenyl)-1-oxomethanesulfonamide?
The IUPAC name of N-[(1R,2R)-2-amino-1,2-diphenylethyl]-1-(4-methylphenyl)-1-oxomethanesulfonamide (CID 87616678) is N-[(1R,2R)-2-amino-1,2-diphenylethyl]-1-(4-methylphenyl)-1-oxomethanesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-amino-1,2-diphenylethyl]-1-(4-methylphenyl)-1-oxomethanesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-amino-1,2-diphenylethyl]-1-(4-methylphenyl)-1-oxomethanesulfonamide is Cc1ccc(C(=O)S(=O)(=O)N[C@H](c2ccccc2)[C@H](N)c2ccccc2)cc1.
What is the InChIKey of N-[(1R,2R)-2-amino-1,2-diphenylethyl]-1-(4-methylphenyl)-1-oxomethanesulfonamide?
The InChIKey is GRYZDLVGPOLTBM-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-16-12-14-19(15-13-16)22(25)28(26,27)24-21(18-10-6-3-7-11-18)20(23)17-8-4-2-5-9-17/h2-15,20-21,24H,23H2,1H3/t20-,21-/m1/s1.
What are the key properties of N-[(1R,2R)-2-amino-1,2-diphenylethyl]-1-(4-methylphenyl)-1-oxomethanesulfonamide?
N-[(1R,2R)-2-amino-1,2-diphenylethyl]-1-(4-methylphenyl)-1-oxomethanesulfonamide has a molecular weight of 394.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-amino-1,2-diphenylethyl]-1-(4-methylphenyl)-1-oxomethanesulfonamide is sourced from PubChem (CID 87616678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).