ethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate

C18H17NO4S — CID 177392982

IUPACethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate
SMILESCCOC(=O)/C=C/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO4S/c1-2-23-18(20)14-13-17(15-9-5-3-6-10-15)19-24(21,22)16-11-7-4-8-12-16/h3-14H,2H2,1H3/b14-13+,19-17-
InChIKeyPPZOHSGDZBPOGY-JFXYMNFESA-N
MW343.40 g/mol
LogP2.98
Rot. Bonds6

About ethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate

ethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate (PubChem CID 177392982) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is ethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate
PubChem CID177392982
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Nameethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate
SMILESCCOC(=O)/C=C/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO4S/c1-2-23-18(20)14-13-17(15-9-5-3-6-10-15)19-24(21,22)16-11-7-4-8-12-16/h3-14H,2H2,1H3/b14-13+,19-17-
InChIKeyPPZOHSGDZBPOGY-JFXYMNFESA-N
XLogP2.98
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(benzenesulfonyl)benzenecarboximidate
CID 21203329
ethyl (2E,4E)-4-(benzenesulfonyl)-6-oxo-6-phenylhexa-2,4-dienoate
CID 102579345
diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate
CID 138972057
diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate
CID 164511312
ethyl (2Z,4E,6E)-4-chloro-6-methyl-8-phenylnona-2,4,6,8-tetraenoate
CID 155034421
methyl (E,4E)-4-(4-cyanophenyl)-4-(4-methylphenyl)sulfonyliminobut-2-enoate
CID 135071488
ethyl (E)-4-ethyl-4-phenylhex-2-enoate
CID 67597719
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl (E)-4-oxo-4-phenyl-3-trimethylsilylbut-2-enoate
CID 101412880
4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate
CID 173141247
ethyl (2E,4E,6E)-4,5,6,7-tetraphenylhepta-2,4,6-trienoate
CID 10718625
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate?
The IUPAC name of ethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate (CID 177392982) is ethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate.
What is the SMILES notation for ethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate?
The canonical SMILES for ethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate is CCOC(=O)/C=C/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate?
The InChIKey is PPZOHSGDZBPOGY-JFXYMNFESA-N. The full InChI is InChI=1S/C18H17NO4S/c1-2-23-18(20)14-13-17(15-9-5-3-6-10-15)19-24(21,22)16-11-7-4-8-12-16/h3-14H,2H2,1H3/b14-13+,19-17-.
What are the key properties of ethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate?
ethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate has a molecular weight of 343.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate is sourced from PubChem (CID 177392982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).