methyl 2-[3-(benzenesulfonyl)prop-2-enoyl-ethylamino]acetate

C14H17NO5S — CID 76911618

IUPACmethyl 2-[3-(benzenesulfonyl)prop-2-enoyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)C=CS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H17NO5S/c1-3-15(11-14(17)20-2)13(16)9-10-21(18,19)12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3
InChIKeyCROHFQZJYVUDTH-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.00
Rot. Bonds6

About methyl 2-[3-(benzenesulfonyl)prop-2-enoyl-ethylamino]acetate

methyl 2-[3-(benzenesulfonyl)prop-2-enoyl-ethylamino]acetate (PubChem CID 76911618) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 2-[3-(benzenesulfonyl)prop-2-enoyl-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(benzenesulfonyl)prop-2-enoyl-ethylamino]acetate
PubChem CID76911618
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Namemethyl 2-[3-(benzenesulfonyl)prop-2-enoyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)C=CS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H17NO5S/c1-3-15(11-14(17)20-2)13(16)9-10-21(18,19)12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3
InChIKeyCROHFQZJYVUDTH-UHFFFAOYSA-N
XLogP1.00
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(benzenesulfonyl)prop-2-enoyl-ethylamino]acetate?
The IUPAC name of methyl 2-[3-(benzenesulfonyl)prop-2-enoyl-ethylamino]acetate (CID 76911618) is methyl 2-[3-(benzenesulfonyl)prop-2-enoyl-ethylamino]acetate.
What is the SMILES notation for methyl 2-[3-(benzenesulfonyl)prop-2-enoyl-ethylamino]acetate?
The canonical SMILES for methyl 2-[3-(benzenesulfonyl)prop-2-enoyl-ethylamino]acetate is CCN(CC(=O)OC)C(=O)C=CS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[3-(benzenesulfonyl)prop-2-enoyl-ethylamino]acetate?
The InChIKey is CROHFQZJYVUDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-3-15(11-14(17)20-2)13(16)9-10-21(18,19)12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3.
What are the key properties of methyl 2-[3-(benzenesulfonyl)prop-2-enoyl-ethylamino]acetate?
methyl 2-[3-(benzenesulfonyl)prop-2-enoyl-ethylamino]acetate has a molecular weight of 311.36 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(benzenesulfonyl)prop-2-enoyl-ethylamino]acetate is sourced from PubChem (CID 76911618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).