ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate

C16H17NO4S — CID 3334065

IUPACethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate
SMILESCCOC(=O)C(N)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H17NO4S/c1-2-21-16(18)15(17)12-8-10-14(11-9-12)22(19,20)13-6-4-3-5-7-13/h3-11,15H,2,17H2,1H3
InChIKeyBQFOEEFPXZWBKO-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.08
Rot. Bonds5

About ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate

ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate (PubChem CID 3334065) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate
PubChem CID3334065
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Nameethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate
SMILESCCOC(=O)C(N)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H17NO4S/c1-2-21-16(18)15(17)12-8-10-14(11-9-12)22(19,20)13-6-4-3-5-7-13/h3-11,15H,2,17H2,1H3
InChIKeyBQFOEEFPXZWBKO-UHFFFAOYSA-N
XLogP2.08
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate?
The IUPAC name of ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate (CID 3334065) is ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate?
The canonical SMILES for ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate is CCOC(=O)C(N)c1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate?
The InChIKey is BQFOEEFPXZWBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-2-21-16(18)15(17)12-8-10-14(11-9-12)22(19,20)13-6-4-3-5-7-13/h3-11,15H,2,17H2,1H3.
What are the key properties of ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate?
ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate has a molecular weight of 319.38 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate is sourced from PubChem (CID 3334065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).