methyl 2-[[2-(4-aminophenyl)-2-hydroxyethyl]sulfamoyl]propanoate

C12H18N2O5S — CID 61458401

IUPACmethyl 2-[[2-(4-aminophenyl)-2-hydroxyethyl]sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)NCC(O)c1ccc(N)cc1
InChIInChI=1S/C12H18N2O5S/c1-8(12(16)19-2)20(17,18)14-7-11(15)9-3-5-10(13)6-4-9/h3-6,8,11,14-15H,7,13H2,1-2H3
InChIKeySAHAGJRMXNLWSS-UHFFFAOYSA-N
MW302.35 g/mol
LogP-0.22
Rot. Bonds6

About methyl 2-[[2-(4-aminophenyl)-2-hydroxyethyl]sulfamoyl]propanoate

methyl 2-[[2-(4-aminophenyl)-2-hydroxyethyl]sulfamoyl]propanoate (PubChem CID 61458401) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is methyl 2-[[2-(4-aminophenyl)-2-hydroxyethyl]sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-aminophenyl)-2-hydroxyethyl]sulfamoyl]propanoate
PubChem CID61458401
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Namemethyl 2-[[2-(4-aminophenyl)-2-hydroxyethyl]sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)NCC(O)c1ccc(N)cc1
InChIInChI=1S/C12H18N2O5S/c1-8(12(16)19-2)20(17,18)14-7-11(15)9-3-5-10(13)6-4-9/h3-6,8,11,14-15H,7,13H2,1-2H3
InChIKeySAHAGJRMXNLWSS-UHFFFAOYSA-N
XLogP-0.22
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-aminophenyl)-2-hydroxyethyl]ethanesulfonamide
CID 43461540
propan-2-yl N-[[2-(4-aminophenyl)-2-hydroxyethyl]sulfamoyl]carbamate
CID 114461589
N-[2-(4-aminophenyl)-2-hydroxyethyl]acetamide
CID 43461402
methyl 2-[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]propanoate
CID 61499553
N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]ethanesulfonamide
CID 112511125
methyl 2-(4-aminophenyl)propanoate
CID 3016109
methyl 2-[(4-amino-2-methylphenyl)sulfamoyl]propanoate
CID 54951259
N-[2-(4-aminophenyl)-2-hydroxyethyl]-2,2,2-trifluoroacetamide
CID 107335113
N-[2-(4-aminophenyl)-2-hydroxyethyl]-3-methylpiperidine-1-sulfonamide
CID 43461523
N-[2-(4-aminophenyl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 43461531
methyl 4,4-bis(4-aminophenyl)-2-methylbutanoate
CID 70366477
(1S)-1-(4-aminophenyl)-2-[[(2R)-butan-2-yl]amino]ethanol
CID 76963597

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-aminophenyl)-2-hydroxyethyl]sulfamoyl]propanoate?
The IUPAC name of methyl 2-[[2-(4-aminophenyl)-2-hydroxyethyl]sulfamoyl]propanoate (CID 61458401) is methyl 2-[[2-(4-aminophenyl)-2-hydroxyethyl]sulfamoyl]propanoate.
What is the SMILES notation for methyl 2-[[2-(4-aminophenyl)-2-hydroxyethyl]sulfamoyl]propanoate?
The canonical SMILES for methyl 2-[[2-(4-aminophenyl)-2-hydroxyethyl]sulfamoyl]propanoate is COC(=O)C(C)S(=O)(=O)NCC(O)c1ccc(N)cc1.
What is the InChIKey of methyl 2-[[2-(4-aminophenyl)-2-hydroxyethyl]sulfamoyl]propanoate?
The InChIKey is SAHAGJRMXNLWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-8(12(16)19-2)20(17,18)14-7-11(15)9-3-5-10(13)6-4-9/h3-6,8,11,14-15H,7,13H2,1-2H3.
What are the key properties of methyl 2-[[2-(4-aminophenyl)-2-hydroxyethyl]sulfamoyl]propanoate?
methyl 2-[[2-(4-aminophenyl)-2-hydroxyethyl]sulfamoyl]propanoate has a molecular weight of 302.35 g/mol, XLogP of -0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-aminophenyl)-2-hydroxyethyl]sulfamoyl]propanoate is sourced from PubChem (CID 61458401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).