[5-(diethylamino)-2-[(E)-3-(dimethylamino)-2-(2-iodophenyl)prop-2-enoyl]phenyl] benzenesulfonate

C27H29IN2O4S — CID 11410878

IUPAC[5-(diethylamino)-2-[(E)-3-(dimethylamino)-2-(2-iodophenyl)prop-2-enoyl]phenyl] benzenesulfonate
SMILESCCN(CC)c1ccc(C(=O)/C(=C/N(C)C)c2ccccc2I)c(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H29IN2O4S/c1-5-30(6-2)20-16-17-23(26(18-20)34-35(32,33)21-12-8-7-9-13-21)27(31)24(19-29(3)4)22-14-10-11-15-25(22)28/h7-19H,5-6H2,1-4H3/b24-19+
InChIKeyLKBQLPSPJZJZOK-LYBHJNIJSA-N
MW604.51 g/mol
LogP5.69
Rot. Bonds10

About [5-(diethylamino)-2-[(E)-3-(dimethylamino)-2-(2-iodophenyl)prop-2-enoyl]phenyl] benzenesulfonate

[5-(diethylamino)-2-[(E)-3-(dimethylamino)-2-(2-iodophenyl)prop-2-enoyl]phenyl] benzenesulfonate (PubChem CID 11410878) has the molecular formula C27H29IN2O4S and a molecular weight of 604.51 g/mol. Its IUPAC name is [5-(diethylamino)-2-[(E)-3-(dimethylamino)-2-(2-iodophenyl)prop-2-enoyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[5-(diethylamino)-2-[(E)-3-(dimethylamino)-2-(2-iodophenyl)prop-2-enoyl]phenyl] benzenesulfonate
PubChem CID11410878
Molecular FormulaC27H29IN2O4S
Molecular Weight604.51 g/mol
Exact Mass604.09
IUPAC Name[5-(diethylamino)-2-[(E)-3-(dimethylamino)-2-(2-iodophenyl)prop-2-enoyl]phenyl] benzenesulfonate
SMILESCCN(CC)c1ccc(C(=O)/C(=C/N(C)C)c2ccccc2I)c(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H29IN2O4S/c1-5-30(6-2)20-16-17-23(26(18-20)34-35(32,33)21-12-8-7-9-13-21)27(31)24(19-29(3)4)22-14-10-11-15-25(22)28/h7-19H,5-6H2,1-4H3/b24-19+
InChIKeyLKBQLPSPJZJZOK-LYBHJNIJSA-N
XLogP5.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.51
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-(N-isobutyl-[1,1''-biphenyl]-4-ylsulfonamido) benzoic acid
CID 135238741
N-(2-benzoyl-3-hydroxyphenyl)-N-ethyl-4-methylbenzenesulfonamide
CID 135030469
2-[4-[(E)-3-(4-acetamido-2-hydroxyphenyl)-3-oxoprop-1-enyl]-N-methylanilino]ethyl 4-methylbenzenesulfonate
CID 172639895
2-[4-(Dimethylamino)-2-hydroxybenzoyl]benzenesulfonic acid
CID 123758689
N-[4-[3-(dimethylamino)prop-2-enoyl]-3-hydroxyphenyl]-N-methylethanesulfonamide
CID 123829331
(5-Acetamido-2-propanoylphenyl) 4-methylbenzenesulfonate
CID 145804540
[4-[Benzyl(ethyl)amino]-2-hydroxyphenyl]-phenylmethanone
CID 172137059
[4-(1,1-Dioxo-1,4-thiazinan-4-yl)-2-hydroxyphenyl]-phenylmethanone
CID 172137080
[4-[Benzyl(methyl)amino]-2-hydroxyphenyl]-phenylmethanone
CID 172137101
[5-(Diethylamino)-2-formylphenyl] benzenesulfonate
CID 10936529
[5-(Diethylamino)-2-[2-(2-iodophenyl)acetyl]phenyl] benzenesulfonate
CID 11763347

Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-[(E)-3-(dimethylamino)-2-(2-iodophenyl)prop-2-enoyl]phenyl] benzenesulfonate?
The IUPAC name of [5-(diethylamino)-2-[(E)-3-(dimethylamino)-2-(2-iodophenyl)prop-2-enoyl]phenyl] benzenesulfonate (CID 11410878) is [5-(diethylamino)-2-[(E)-3-(dimethylamino)-2-(2-iodophenyl)prop-2-enoyl]phenyl] benzenesulfonate.
What is the SMILES notation for [5-(diethylamino)-2-[(E)-3-(dimethylamino)-2-(2-iodophenyl)prop-2-enoyl]phenyl] benzenesulfonate?
The canonical SMILES for [5-(diethylamino)-2-[(E)-3-(dimethylamino)-2-(2-iodophenyl)prop-2-enoyl]phenyl] benzenesulfonate is CCN(CC)c1ccc(C(=O)/C(=C/N(C)C)c2ccccc2I)c(OS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [5-(diethylamino)-2-[(E)-3-(dimethylamino)-2-(2-iodophenyl)prop-2-enoyl]phenyl] benzenesulfonate?
The InChIKey is LKBQLPSPJZJZOK-LYBHJNIJSA-N. The full InChI is InChI=1S/C27H29IN2O4S/c1-5-30(6-2)20-16-17-23(26(18-20)34-35(32,33)21-12-8-7-9-13-21)27(31)24(19-29(3)4)22-14-10-11-15-25(22)28/h7-19H,5-6H2,1-4H3/b24-19+.
What are the key properties of [5-(diethylamino)-2-[(E)-3-(dimethylamino)-2-(2-iodophenyl)prop-2-enoyl]phenyl] benzenesulfonate?
[5-(diethylamino)-2-[(E)-3-(dimethylamino)-2-(2-iodophenyl)prop-2-enoyl]phenyl] benzenesulfonate has a molecular weight of 604.51 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-[(E)-3-(dimethylamino)-2-(2-iodophenyl)prop-2-enoyl]phenyl] benzenesulfonate is sourced from PubChem (CID 11410878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).