butyl 2-[(4-aminophenyl)methylsulfonyl]acetate

C13H19NO4S — CID 82177656

IUPACbutyl 2-[(4-aminophenyl)methylsulfonyl]acetate
SMILESCCCCOC(=O)CS(=O)(=O)Cc1ccc(N)cc1
InChIInChI=1S/C13H19NO4S/c1-2-3-8-18-13(15)10-19(16,17)9-11-4-6-12(14)7-5-11/h4-7H,2-3,8-10,14H2,1H3
InChIKeyXDJNIYKPMRNDTE-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.53
Rot. Bonds7

About butyl 2-[(4-aminophenyl)methylsulfonyl]acetate

butyl 2-[(4-aminophenyl)methylsulfonyl]acetate (PubChem CID 82177656) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is butyl 2-[(4-aminophenyl)methylsulfonyl]acetate.

Molecular Properties

Compound Namebutyl 2-[(4-aminophenyl)methylsulfonyl]acetate
PubChem CID82177656
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namebutyl 2-[(4-aminophenyl)methylsulfonyl]acetate
SMILESCCCCOC(=O)CS(=O)(=O)Cc1ccc(N)cc1
InChIInChI=1S/C13H19NO4S/c1-2-3-8-18-13(15)10-19(16,17)9-11-4-6-12(14)7-5-11/h4-7H,2-3,8-10,14H2,1H3
InChIKeyXDJNIYKPMRNDTE-UHFFFAOYSA-N
XLogP1.53
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[(4-chlorophenyl)methylsulfonyl]acetate
CID 114790068
butyl 2-[(4-aminophenyl)methylsulfonyl]propanoate
CID 82177698
butyl 4-(4-aminophenyl)butanoate
CID 89374601
2-[(4-aminophenyl)methylsulfonyl]acetic acid
CID 82177716
2-[(4-aminophenyl)methylsulfonyl]-N-propylacetamide
CID 82178541
3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate
CID 65095377
butyl 4-(methylsulfonylmethyl)benzoate
CID 112723686
2-[(4-aminophenyl)methylsulfonyl]acetohydrazide
CID 82177500
2-[(4-aminophenyl)methylsulfonyl]-N-butan-2-ylacetamide
CID 82177625
azane;butyl 4-aminobenzoate
CID 175088613
butyl 5-amino-2-[(4-aminophenyl)methyl]benzoate
CID 66717562
4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline
CID 82178347

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4-aminophenyl)methylsulfonyl]acetate?
The IUPAC name of butyl 2-[(4-aminophenyl)methylsulfonyl]acetate (CID 82177656) is butyl 2-[(4-aminophenyl)methylsulfonyl]acetate.
What is the SMILES notation for butyl 2-[(4-aminophenyl)methylsulfonyl]acetate?
The canonical SMILES for butyl 2-[(4-aminophenyl)methylsulfonyl]acetate is CCCCOC(=O)CS(=O)(=O)Cc1ccc(N)cc1.
What is the InChIKey of butyl 2-[(4-aminophenyl)methylsulfonyl]acetate?
The InChIKey is XDJNIYKPMRNDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-2-3-8-18-13(15)10-19(16,17)9-11-4-6-12(14)7-5-11/h4-7H,2-3,8-10,14H2,1H3.
What are the key properties of butyl 2-[(4-aminophenyl)methylsulfonyl]acetate?
butyl 2-[(4-aminophenyl)methylsulfonyl]acetate has a molecular weight of 285.37 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4-aminophenyl)methylsulfonyl]acetate is sourced from PubChem (CID 82177656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).