N-[(1R)-1-[[(S)-anilino(furan-2-yl)methyl]-ethoxyphosphoryl]-2-phenylethyl]-4-methylbenzenesulfonamide

C28H31N2O5PS — CID 102322025

IUPACN-[(1R)-1-[[(S)-anilino(furan-2-yl)methyl]-ethoxyphosphoryl]-2-phenylethyl]-4-methylbenzenesulfonamide
SMILESCCOP(=O)([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1)[C@H](Nc1ccccc1)c1ccco1
InChIInChI=1S/C28H31N2O5PS/c1-3-35-36(31,28(26-15-10-20-34-26)29-24-13-8-5-9-14-24)27(21-23-11-6-4-7-12-23)30-37(32,33)25-18-16-22(2)17-19-25/h4-20,27-30H,3,21H2,1-2H3/t27-,28+,36?/m1/s1
InChIKeyNLNMZRLFOTWLPZ-XCJVOOQFSA-N
MW538.61 g/mol
LogP6.56
Rot. Bonds12

About N-[(1R)-1-[[(S)-anilino(furan-2-yl)methyl]-ethoxyphosphoryl]-2-phenylethyl]-4-methylbenzenesulfonamide

N-[(1R)-1-[[(S)-anilino(furan-2-yl)methyl]-ethoxyphosphoryl]-2-phenylethyl]-4-methylbenzenesulfonamide (PubChem CID 102322025) has the molecular formula C28H31N2O5PS and a molecular weight of 538.61 g/mol. Its IUPAC name is N-[(1R)-1-[[(S)-anilino(furan-2-yl)methyl]-ethoxyphosphoryl]-2-phenylethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[[(S)-anilino(furan-2-yl)methyl]-ethoxyphosphoryl]-2-phenylethyl]-4-methylbenzenesulfonamide
PubChem CID102322025
Molecular FormulaC28H31N2O5PS
Molecular Weight538.61 g/mol
Exact Mass538.17
IUPAC NameN-[(1R)-1-[[(S)-anilino(furan-2-yl)methyl]-ethoxyphosphoryl]-2-phenylethyl]-4-methylbenzenesulfonamide
SMILESCCOP(=O)([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1)[C@H](Nc1ccccc1)c1ccco1
InChIInChI=1S/C28H31N2O5PS/c1-3-35-36(31,28(26-15-10-20-34-26)29-24-13-8-5-9-14-24)27(21-23-11-6-4-7-12-23)30-37(32,33)25-18-16-22(2)17-19-25/h4-20,27-30H,3,21H2,1-2H3/t27-,28+,36?/m1/s1
InChIKeyNLNMZRLFOTWLPZ-XCJVOOQFSA-N
XLogP6.56
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-[[(S)-anilino(furan-2-yl)methyl]-ethoxyphosphoryl]-2-phenylethyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[(2R)-2-(furan-2-yl)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 101158085
N-benzyl-3-(furan-2-yl)-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 4165649
4-methyl-N-[(2S)-1-phenylpentan-2-yl]benzenesulfonamide
CID 45102181
N-[(2S)-3-ethyl-3-hydroxy-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide
CID 11382871
N-[1-(furan-2-yl)-3-methylbutyl]-4-methylbenzenesulfonamide
CID 15174185
N-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide
CID 21427381
4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide
CID 71752636
N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
N-[(2R)-1-chloro-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102467096
4-methyl-N-[(2S)-1-phenylpent-4-en-2-yl]benzenesulfonamide
CID 45102183
4-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzenesulfonamide
CID 11476152
[(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate
CID 131668400

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[[(S)-anilino(furan-2-yl)methyl]-ethoxyphosphoryl]-2-phenylethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1-[[(S)-anilino(furan-2-yl)methyl]-ethoxyphosphoryl]-2-phenylethyl]-4-methylbenzenesulfonamide (CID 102322025) is N-[(1R)-1-[[(S)-anilino(furan-2-yl)methyl]-ethoxyphosphoryl]-2-phenylethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-[[(S)-anilino(furan-2-yl)methyl]-ethoxyphosphoryl]-2-phenylethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-[[(S)-anilino(furan-2-yl)methyl]-ethoxyphosphoryl]-2-phenylethyl]-4-methylbenzenesulfonamide is CCOP(=O)([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1)[C@H](Nc1ccccc1)c1ccco1.
What is the InChIKey of N-[(1R)-1-[[(S)-anilino(furan-2-yl)methyl]-ethoxyphosphoryl]-2-phenylethyl]-4-methylbenzenesulfonamide?
The InChIKey is NLNMZRLFOTWLPZ-XCJVOOQFSA-N. The full InChI is InChI=1S/C28H31N2O5PS/c1-3-35-36(31,28(26-15-10-20-34-26)29-24-13-8-5-9-14-24)27(21-23-11-6-4-7-12-23)30-37(32,33)25-18-16-22(2)17-19-25/h4-20,27-30H,3,21H2,1-2H3/t27-,28+,36?/m1/s1.
What are the key properties of N-[(1R)-1-[[(S)-anilino(furan-2-yl)methyl]-ethoxyphosphoryl]-2-phenylethyl]-4-methylbenzenesulfonamide?
N-[(1R)-1-[[(S)-anilino(furan-2-yl)methyl]-ethoxyphosphoryl]-2-phenylethyl]-4-methylbenzenesulfonamide has a molecular weight of 538.61 g/mol, XLogP of 6.56, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[[(S)-anilino(furan-2-yl)methyl]-ethoxyphosphoryl]-2-phenylethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102322025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).