N-(2-amino-1,2-diphenylethyl)-N-bis-(4-methylphenyl)sulfonylphosphonamidic acid

C28H29N2O6PS2 — CID 58900512

IUPACN-(2-amino-1,2-diphenylethyl)-N-bis-(4-methylphenyl)sulfonylphosphonamidic acid
SMILESCc1ccc(S(=O)(=O)N(C(c2ccccc2)C(N)c2ccccc2)P(=O)(O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H29N2O6PS2/c1-21-13-17-25(18-14-21)38(33,34)30(37(31,32)39(35,36)26-19-15-22(2)16-20-26)28(24-11-7-4-8-12-24)27(29)23-9-5-3-6-10-23/h3-20,27-28H,29H2,1-2H3,(H,31,32)
InChIKeyAQJKRLAHHKUNBE-UHFFFAOYSA-N
MW584.66 g/mol
LogP5.31
Rot. Bonds9

About N-(2-amino-1,2-diphenylethyl)-N-bis-(4-methylphenyl)sulfonylphosphonamidic acid

N-(2-amino-1,2-diphenylethyl)-N-bis-(4-methylphenyl)sulfonylphosphonamidic acid (PubChem CID 58900512) has the molecular formula C28H29N2O6PS2 and a molecular weight of 584.66 g/mol. Its IUPAC name is N-(2-amino-1,2-diphenylethyl)-N-bis-(4-methylphenyl)sulfonylphosphonamidic acid.

Molecular Properties

Compound NameN-(2-amino-1,2-diphenylethyl)-N-bis-(4-methylphenyl)sulfonylphosphonamidic acid
PubChem CID58900512
Molecular FormulaC28H29N2O6PS2
Molecular Weight584.66 g/mol
Exact Mass584.12
IUPAC NameN-(2-amino-1,2-diphenylethyl)-N-bis-(4-methylphenyl)sulfonylphosphonamidic acid
SMILESCc1ccc(S(=O)(=O)N(C(c2ccccc2)C(N)c2ccccc2)P(=O)(O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H29N2O6PS2/c1-21-13-17-25(18-14-21)38(33,34)30(37(31,32)39(35,36)26-19-15-22(2)16-20-26)28(24-11-7-4-8-12-24)27(29)23-9-5-3-6-10-23/h3-20,27-28H,29H2,1-2H3,(H,31,32)
InChIKeyAQJKRLAHHKUNBE-UHFFFAOYSA-N
XLogP5.31
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-N',N'-dimethyl-1,2-diphenylethane-1,2-diamine;trifluoromethanesulfonic acid
CID 154727552
(1R,2S)-3-(4-methylphenyl)sulfonyl-1,2-diphenylpropan-1-amine
CID 167596335
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,4-dimethyl-N-(2-methyl-1-phenyloctyl)benzenesulfonamide
CID 102421341
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 11162537
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methyl-N-(3-phenylpropyl)benzenesulfonamide
CID 102151911
N'-methyl-1,2-diphenyl-N'-propan-2-ylethane-1,2-diamine
CID 43211370
N-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 102266545
1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea
CID 91209973
N-benzhydryl-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 44777661
N-[(Z)-1-[bis(benzenesulfonyl)amino]prop-1-enyl]-N,4-dimethylbenzenesulfonamide
CID 122208308

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1,2-diphenylethyl)-N-bis-(4-methylphenyl)sulfonylphosphonamidic acid?
The IUPAC name of N-(2-amino-1,2-diphenylethyl)-N-bis-(4-methylphenyl)sulfonylphosphonamidic acid (CID 58900512) is N-(2-amino-1,2-diphenylethyl)-N-bis-(4-methylphenyl)sulfonylphosphonamidic acid.
What is the SMILES notation for N-(2-amino-1,2-diphenylethyl)-N-bis-(4-methylphenyl)sulfonylphosphonamidic acid?
The canonical SMILES for N-(2-amino-1,2-diphenylethyl)-N-bis-(4-methylphenyl)sulfonylphosphonamidic acid is Cc1ccc(S(=O)(=O)N(C(c2ccccc2)C(N)c2ccccc2)P(=O)(O)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(2-amino-1,2-diphenylethyl)-N-bis-(4-methylphenyl)sulfonylphosphonamidic acid?
The InChIKey is AQJKRLAHHKUNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N2O6PS2/c1-21-13-17-25(18-14-21)38(33,34)30(37(31,32)39(35,36)26-19-15-22(2)16-20-26)28(24-11-7-4-8-12-24)27(29)23-9-5-3-6-10-23/h3-20,27-28H,29H2,1-2H3,(H,31,32).
What are the key properties of N-(2-amino-1,2-diphenylethyl)-N-bis-(4-methylphenyl)sulfonylphosphonamidic acid?
N-(2-amino-1,2-diphenylethyl)-N-bis-(4-methylphenyl)sulfonylphosphonamidic acid has a molecular weight of 584.66 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1,2-diphenylethyl)-N-bis-(4-methylphenyl)sulfonylphosphonamidic acid is sourced from PubChem (CID 58900512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).