(1-oxo-1-phenylbutan-2-yl) 2-(benzenesulfonamido)acetate

C18H19NO5S — CID 3835905

IUPAC(1-oxo-1-phenylbutan-2-yl) 2-(benzenesulfonamido)acetate
SMILESCCC(OC(=O)CNS(=O)(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H19NO5S/c1-2-16(18(21)14-9-5-3-6-10-14)24-17(20)13-19-25(22,23)15-11-7-4-8-12-15/h3-12,16,19H,2,13H2,1H3
InChIKeyBPQWDWPCJWSTJA-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.17
Rot. Bonds8

About (1-oxo-1-phenylbutan-2-yl) 2-(benzenesulfonamido)acetate

(1-oxo-1-phenylbutan-2-yl) 2-(benzenesulfonamido)acetate (PubChem CID 3835905) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is (1-oxo-1-phenylbutan-2-yl) 2-(benzenesulfonamido)acetate.

Molecular Properties

Compound Name(1-oxo-1-phenylbutan-2-yl) 2-(benzenesulfonamido)acetate
PubChem CID3835905
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name(1-oxo-1-phenylbutan-2-yl) 2-(benzenesulfonamido)acetate
SMILESCCC(OC(=O)CNS(=O)(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H19NO5S/c1-2-16(18(21)14-9-5-3-6-10-14)24-17(20)13-19-25(22,23)15-11-7-4-8-12-15/h3-12,16,19H,2,13H2,1H3
InChIKeyBPQWDWPCJWSTJA-UHFFFAOYSA-N
XLogP2.17
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylbutan-2-yl) 2-(benzenesulfonamido)acetate?
The IUPAC name of (1-oxo-1-phenylbutan-2-yl) 2-(benzenesulfonamido)acetate (CID 3835905) is (1-oxo-1-phenylbutan-2-yl) 2-(benzenesulfonamido)acetate.
What is the SMILES notation for (1-oxo-1-phenylbutan-2-yl) 2-(benzenesulfonamido)acetate?
The canonical SMILES for (1-oxo-1-phenylbutan-2-yl) 2-(benzenesulfonamido)acetate is CCC(OC(=O)CNS(=O)(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylbutan-2-yl) 2-(benzenesulfonamido)acetate?
The InChIKey is BPQWDWPCJWSTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-2-16(18(21)14-9-5-3-6-10-14)24-17(20)13-19-25(22,23)15-11-7-4-8-12-15/h3-12,16,19H,2,13H2,1H3.
What are the key properties of (1-oxo-1-phenylbutan-2-yl) 2-(benzenesulfonamido)acetate?
(1-oxo-1-phenylbutan-2-yl) 2-(benzenesulfonamido)acetate has a molecular weight of 361.42 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylbutan-2-yl) 2-(benzenesulfonamido)acetate is sourced from PubChem (CID 3835905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).