2-[(4-aminophenyl)methylsulfonyl]propanoate

C10H12NO4S- — CID 57353313

IUPAC2-[(4-aminophenyl)methylsulfonyl]propanoate
SMILESCC(C(=O)[O-])S(=O)(=O)Cc1ccc(N)cc1
InChIInChI=1S/C10H13NO4S/c1-7(10(12)13)16(14,15)6-8-2-4-9(11)5-3-8/h2-5,7H,6,11H2,1H3,(H,12,13)/p-1
InChIKeyGMJZECKJBDFNPO-UHFFFAOYSA-M
MW242.28 g/mol
LogP-0.68
Rot. Bonds4

About 2-[(4-aminophenyl)methylsulfonyl]propanoate

2-[(4-aminophenyl)methylsulfonyl]propanoate (PubChem CID 57353313) has the molecular formula C10H12NO4S- and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methylsulfonyl]propanoate.

Molecular Properties

Compound Name2-[(4-aminophenyl)methylsulfonyl]propanoate
PubChem CID57353313
Molecular FormulaC10H12NO4S-
Molecular Weight242.28 g/mol
Exact Mass242.05
IUPAC Name2-[(4-aminophenyl)methylsulfonyl]propanoate
SMILESCC(C(=O)[O-])S(=O)(=O)Cc1ccc(N)cc1
InChIInChI=1S/C10H13NO4S/c1-7(10(12)13)16(14,15)6-8-2-4-9(11)5-3-8/h2-5,7H,6,11H2,1H3,(H,12,13)/p-1
InChIKeyGMJZECKJBDFNPO-UHFFFAOYSA-M
XLogP-0.68
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[(4-aminophenyl)methylsulfonyl]propanoate
CID 82177698
4-[(4-aminophenyl)sulfonylmethyl]aniline
CID 571742
[2-(4-aminophenyl)acetyl]oxymercury
CID 140524085
2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid
CID 82177740
1-(4-aminophenyl)-N-(3-hydroxy-2-methylpropyl)methanesulfonamide
CID 65037107
2-[(4-aminophenyl)methylsulfonyl]acetic acid
CID 82177716
(2R)-3-(4-aminophenyl)-2-azaniumylpropanoate
CID 7135682
2-(4-aminophenyl)sulfonyl-N,N-dimethylpropanamide
CID 61368602
2-[(4-aminophenyl)methylsulfonyl]-N-butan-2-ylacetamide
CID 82177625
sodium (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 126797103
1-(4-aminophenyl)propane-2-sulfonamide
CID 66973712
2-(4-aminophenyl)sulfonyl-N-ethylpropanamide
CID 61366686

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methylsulfonyl]propanoate?
The IUPAC name of 2-[(4-aminophenyl)methylsulfonyl]propanoate (CID 57353313) is 2-[(4-aminophenyl)methylsulfonyl]propanoate.
What is the SMILES notation for 2-[(4-aminophenyl)methylsulfonyl]propanoate?
The canonical SMILES for 2-[(4-aminophenyl)methylsulfonyl]propanoate is CC(C(=O)[O-])S(=O)(=O)Cc1ccc(N)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methylsulfonyl]propanoate?
The InChIKey is GMJZECKJBDFNPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13NO4S/c1-7(10(12)13)16(14,15)6-8-2-4-9(11)5-3-8/h2-5,7H,6,11H2,1H3,(H,12,13)/p-1.
What are the key properties of 2-[(4-aminophenyl)methylsulfonyl]propanoate?
2-[(4-aminophenyl)methylsulfonyl]propanoate has a molecular weight of 242.28 g/mol, XLogP of -0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methylsulfonyl]propanoate is sourced from PubChem (CID 57353313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).