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

C14H21NO4S — CID 82177698

IUPACbutyl 2-[(4-aminophenyl)methylsulfonyl]propanoate
SMILESCCCCOC(=O)C(C)S(=O)(=O)Cc1ccc(N)cc1
InChIInChI=1S/C14H21NO4S/c1-3-4-9-19-14(16)11(2)20(17,18)10-12-5-7-13(15)8-6-12/h5-8,11H,3-4,9-10,15H2,1-2H3
InChIKeySEOXYAPNIQLHNR-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.92
Rot. Bonds7

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

butyl 2-[(4-aminophenyl)methylsulfonyl]propanoate (PubChem CID 82177698) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is butyl 2-[(4-aminophenyl)methylsulfonyl]propanoate.

Molecular Properties

Compound Namebutyl 2-[(4-aminophenyl)methylsulfonyl]propanoate
PubChem CID82177698
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Namebutyl 2-[(4-aminophenyl)methylsulfonyl]propanoate
SMILESCCCCOC(=O)C(C)S(=O)(=O)Cc1ccc(N)cc1
InChIInChI=1S/C14H21NO4S/c1-3-4-9-19-14(16)11(2)20(17,18)10-12-5-7-13(15)8-6-12/h5-8,11H,3-4,9-10,15H2,1-2H3
InChIKeySEOXYAPNIQLHNR-UHFFFAOYSA-N
XLogP1.92
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.92
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-aminophenyl)methylsulfonyl]acetate
CID 82177656
2-[(4-aminophenyl)methylsulfonyl]propanoate
CID 57353313
butyl 4-(methylsulfonylmethyl)benzoate
CID 112723686
butyl 4-(4-aminophenyl)butanoate
CID 89374601
azane;butyl 4-aminobenzoate
CID 175088613
acetic acid;butyl 3-benzylsulfonyloxy-2-methylpropanoate
CID 158774435
butyl (2S)-2-(4-ethylphenoxy)propanoate
CID 71346852
butyl 2-[(4-chlorophenyl)methylsulfonyl]acetate
CID 114790068
butyl (2S)-2-(benzylsulfonylamino)-4-iodobutanoate
CID 139801299
butyl 5-amino-2-[(4-aminophenyl)methyl]benzoate
CID 66717562
1-(4-aminophenyl)-N-butyl-N-(2-hydroxyethyl)methanesulfonamide
CID 61111090
(4-aminophenyl) decyl carbonate
CID 139745082

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4-aminophenyl)methylsulfonyl]propanoate?
The IUPAC name of butyl 2-[(4-aminophenyl)methylsulfonyl]propanoate (CID 82177698) is butyl 2-[(4-aminophenyl)methylsulfonyl]propanoate.
What is the SMILES notation for butyl 2-[(4-aminophenyl)methylsulfonyl]propanoate?
The canonical SMILES for butyl 2-[(4-aminophenyl)methylsulfonyl]propanoate is CCCCOC(=O)C(C)S(=O)(=O)Cc1ccc(N)cc1.
What is the InChIKey of butyl 2-[(4-aminophenyl)methylsulfonyl]propanoate?
The InChIKey is SEOXYAPNIQLHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-3-4-9-19-14(16)11(2)20(17,18)10-12-5-7-13(15)8-6-12/h5-8,11H,3-4,9-10,15H2,1-2H3.
What are the key properties of butyl 2-[(4-aminophenyl)methylsulfonyl]propanoate?
butyl 2-[(4-aminophenyl)methylsulfonyl]propanoate has a molecular weight of 299.39 g/mol, XLogP of 1.92, 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]propanoate is sourced from PubChem (CID 82177698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).