2-aminoethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate

C17H17NO4S — CID 10520512

IUPAC2-aminoethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
SMILESNCCOC(=O)/C(=C/c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17NO4S/c18-11-12-22-17(19)16(13-14-7-3-1-4-8-14)23(20,21)15-9-5-2-6-10-15/h1-10,13H,11-12,18H2/b16-13-
InChIKeySITNSPJRRFMQKK-SSZFMOIBSA-N
MW331.39 g/mol
LogP2.00
Rot. Bonds6

About 2-aminoethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate

2-aminoethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate (PubChem CID 10520512) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-aminoethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-aminoethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
PubChem CID10520512
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-aminoethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
SMILESNCCOC(=O)/C(=C/c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17NO4S/c18-11-12-22-17(19)16(13-14-7-3-1-4-8-14)23(20,21)15-9-5-2-6-10-15/h1-10,13H,11-12,18H2/b16-13-
InChIKeySITNSPJRRFMQKK-SSZFMOIBSA-N
XLogP2.00
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 101174198
(Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoic acid
CID 10565275
2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate
CID 101116015
(1E,4E)-2-(benzenesulfonyl)-4-methyl-1-phenylhexa-1,4-dien-3-one
CID 101351311
ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate
CID 12604139
(Z)-2-(4-fluorophenyl)sulfonyl-3-phenylprop-2-enamide
CID 10638277
[(E)-2-(benzenesulfonyl)-3-phenylprop-2-enyl] N-(4-chlorophenyl)carbamate
CID 15407982
[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]benzene
CID 134986797
[(Z)-2-(benzenesulfonyl)prop-1-enyl]benzene
CID 5382420
(Z)-2-(3-methylphenyl)sulfonyl-3-phenylprop-2-enoyl chloride
CID 10758097
octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 59996529
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate?
The IUPAC name of 2-aminoethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate (CID 10520512) is 2-aminoethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate.
What is the SMILES notation for 2-aminoethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate?
The canonical SMILES for 2-aminoethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate is NCCOC(=O)/C(=C/c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-aminoethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate?
The InChIKey is SITNSPJRRFMQKK-SSZFMOIBSA-N. The full InChI is InChI=1S/C17H17NO4S/c18-11-12-22-17(19)16(13-14-7-3-1-4-8-14)23(20,21)15-9-5-2-6-10-15/h1-10,13H,11-12,18H2/b16-13-.
What are the key properties of 2-aminoethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate?
2-aminoethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate has a molecular weight of 331.39 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 10520512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).