[(1S)-2-anilino-2-oxo-1-phenylethyl] 4-methoxybenzenesulfonate

C21H19NO5S — CID 25265202

IUPAC[(1S)-2-anilino-2-oxo-1-phenylethyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)O[C@H](C(=O)Nc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H19NO5S/c1-26-18-12-14-19(15-13-18)28(24,25)27-20(16-8-4-2-5-9-16)21(23)22-17-10-6-3-7-11-17/h2-15,20H,1H3,(H,22,23)/t20-/m0/s1
InChIKeyJOYXGHVSAPQKOI-FQEVSTJZSA-N
MW397.45 g/mol
LogP3.78
Rot. Bonds7

About [(1S)-2-anilino-2-oxo-1-phenylethyl] 4-methoxybenzenesulfonate

[(1S)-2-anilino-2-oxo-1-phenylethyl] 4-methoxybenzenesulfonate (PubChem CID 25265202) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is [(1S)-2-anilino-2-oxo-1-phenylethyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[(1S)-2-anilino-2-oxo-1-phenylethyl] 4-methoxybenzenesulfonate
PubChem CID25265202
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name[(1S)-2-anilino-2-oxo-1-phenylethyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)O[C@H](C(=O)Nc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H19NO5S/c1-26-18-12-14-19(15-13-18)28(24,25)27-20(16-8-4-2-5-9-16)21(23)22-17-10-6-3-7-11-17/h2-15,20H,1H3,(H,22,23)/t20-/m0/s1
InChIKeyJOYXGHVSAPQKOI-FQEVSTJZSA-N
XLogP3.78
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)sulfonylamino]-N-phenylpropanamide
CID 2980013
[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
CID 142536745
(2R,3S)-2,3-dihydroxy-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 11087415
2-(benzenesulfonamido)-N-(4-methoxyphenyl)propanamide
CID 3923761
(2R)-N-(4-ethoxyphenyl)-2-(4-methoxyphenoxy)-2-phenylacetamide
CID 96564594
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 4-acetamidobenzoate
CID 46644627
(2R)-2-(4-methoxyphenoxy)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 41479035
(1-anilino-1-oxopropan-2-yl) (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928591
2-[(4-methoxyphenyl)sulfonylamino]-2-phenylacetic acid
CID 500044
2-(4-methoxyphenyl)sulfonyl-N-phenylacetamide
CID 15451751
(2S)-N-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]propanamide
CID 9248611
N-(4-anilinophenyl)-2-methoxy-2-phenylacetamide
CID 75415396

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-anilino-2-oxo-1-phenylethyl] 4-methoxybenzenesulfonate?
The IUPAC name of [(1S)-2-anilino-2-oxo-1-phenylethyl] 4-methoxybenzenesulfonate (CID 25265202) is [(1S)-2-anilino-2-oxo-1-phenylethyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [(1S)-2-anilino-2-oxo-1-phenylethyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [(1S)-2-anilino-2-oxo-1-phenylethyl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)O[C@H](C(=O)Nc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(1S)-2-anilino-2-oxo-1-phenylethyl] 4-methoxybenzenesulfonate?
The InChIKey is JOYXGHVSAPQKOI-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-26-18-12-14-19(15-13-18)28(24,25)27-20(16-8-4-2-5-9-16)21(23)22-17-10-6-3-7-11-17/h2-15,20H,1H3,(H,22,23)/t20-/m0/s1.
What are the key properties of [(1S)-2-anilino-2-oxo-1-phenylethyl] 4-methoxybenzenesulfonate?
[(1S)-2-anilino-2-oxo-1-phenylethyl] 4-methoxybenzenesulfonate has a molecular weight of 397.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-anilino-2-oxo-1-phenylethyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 25265202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).