[5-(methanesulfonamido)-2-methoxyphenyl] 3-aminopropanoate

C11H16N2O5S — CID 70612631

IUPAC[5-(methanesulfonamido)-2-methoxyphenyl] 3-aminopropanoate
SMILESCOc1ccc(NS(C)(=O)=O)cc1OC(=O)CCN
InChIInChI=1S/C11H16N2O5S/c1-17-9-4-3-8(13-19(2,15)16)7-10(9)18-11(14)5-6-12/h3-4,7,13H,5-6,12H2,1-2H3
InChIKeyXBOYBXMNZSVWKN-UHFFFAOYSA-N
MW288.33 g/mol
LogP0.32
Rot. Bonds6

About [5-(methanesulfonamido)-2-methoxyphenyl] 3-aminopropanoate

[5-(methanesulfonamido)-2-methoxyphenyl] 3-aminopropanoate (PubChem CID 70612631) has the molecular formula C11H16N2O5S and a molecular weight of 288.33 g/mol. Its IUPAC name is [5-(methanesulfonamido)-2-methoxyphenyl] 3-aminopropanoate.

Molecular Properties

Compound Name[5-(methanesulfonamido)-2-methoxyphenyl] 3-aminopropanoate
PubChem CID70612631
Molecular FormulaC11H16N2O5S
Molecular Weight288.33 g/mol
Exact Mass288.08
IUPAC Name[5-(methanesulfonamido)-2-methoxyphenyl] 3-aminopropanoate
SMILESCOc1ccc(NS(C)(=O)=O)cc1OC(=O)CCN
InChIInChI=1S/C11H16N2O5S/c1-17-9-4-3-8(13-19(2,15)16)7-10(9)18-11(14)5-6-12/h3-4,7,13H,5-6,12H2,1-2H3
InChIKeyXBOYBXMNZSVWKN-UHFFFAOYSA-N
XLogP0.32
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-4-methylphenyl) 3-aminopropanoate
CID 94256158
N-[4-(aminomethyl)-3-methoxyphenyl]methanesulfonamide
CID 21097532
N-(3-amino-4-methoxyphenyl)methanesulfonamide
CID 10560665
N-(3-acetyl-4-methoxyphenyl)methanesulfonamide
CID 18615187
N-[4-(methanesulfonamido)-2-methoxyphenyl]pentanamide
CID 134990532
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55357203
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-5-(methanesulfonamido)-N-methylbenzamide
CID 43910210
4-[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenoxy]-2-oxoethoxy]-4-oxobutanoic acid
CID 67102488
N-[(3,4-dimethoxyphenyl)methyl]-3-(methanesulfonamido)benzamide
CID 38001059
N-[3-(methanesulfonamido)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 25331173
N-[3-[4-(hydrazinecarbonyl)-3-methoxyphenyl]phenyl]methanesulfonamide
CID 68525317
2-amino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-methoxypropanamide
CID 120985632

Frequently Asked Questions

What is the IUPAC name of [5-(methanesulfonamido)-2-methoxyphenyl] 3-aminopropanoate?
The IUPAC name of [5-(methanesulfonamido)-2-methoxyphenyl] 3-aminopropanoate (CID 70612631) is [5-(methanesulfonamido)-2-methoxyphenyl] 3-aminopropanoate.
What is the SMILES notation for [5-(methanesulfonamido)-2-methoxyphenyl] 3-aminopropanoate?
The canonical SMILES for [5-(methanesulfonamido)-2-methoxyphenyl] 3-aminopropanoate is COc1ccc(NS(C)(=O)=O)cc1OC(=O)CCN.
What is the InChIKey of [5-(methanesulfonamido)-2-methoxyphenyl] 3-aminopropanoate?
The InChIKey is XBOYBXMNZSVWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-17-9-4-3-8(13-19(2,15)16)7-10(9)18-11(14)5-6-12/h3-4,7,13H,5-6,12H2,1-2H3.
What are the key properties of [5-(methanesulfonamido)-2-methoxyphenyl] 3-aminopropanoate?
[5-(methanesulfonamido)-2-methoxyphenyl] 3-aminopropanoate has a molecular weight of 288.33 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(methanesulfonamido)-2-methoxyphenyl] 3-aminopropanoate is sourced from PubChem (CID 70612631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).