2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfonylethanamine;2-[(E)-3-phenylprop-2-enyl]sulfonylethanamine

C23H32N2O5S2 — CID 158375132

IUPAC2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfonylethanamine;2-[(E)-3-phenylprop-2-enyl]sulfonylethanamine
SMILESCOc1ccc(/C=C/CS(=O)(=O)CCN)cc1.NCCS(=O)(=O)C/C=C/c1ccccc1
InChIInChI=1S/C12H17NO3S.C11H15NO2S/c1-16-12-6-4-11(5-7-12)3-2-9-17(14,15)10-8-13;12-8-10-15(13,14)9-4-7-11-5-2-1-3-6-11/h2-7H,8-10,13H2,1H3;1-7H,8-10,12H2/b3-2+;7-4+
InChIKeyGVCARXOCUFGXJI-KJQAYZTKSA-N
MW480.65 g/mol
LogP2.16
Rot. Bonds11

About 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfonylethanamine;2-[(E)-3-phenylprop-2-enyl]sulfonylethanamine

2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfonylethanamine;2-[(E)-3-phenylprop-2-enyl]sulfonylethanamine (PubChem CID 158375132) has the molecular formula C23H32N2O5S2 and a molecular weight of 480.65 g/mol. Its IUPAC name is 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfonylethanamine;2-[(E)-3-phenylprop-2-enyl]sulfonylethanamine.

Molecular Properties

Compound Name2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfonylethanamine;2-[(E)-3-phenylprop-2-enyl]sulfonylethanamine
PubChem CID158375132
Molecular FormulaC23H32N2O5S2
Molecular Weight480.65 g/mol
Exact Mass480.18
IUPAC Name2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfonylethanamine;2-[(E)-3-phenylprop-2-enyl]sulfonylethanamine
SMILESCOc1ccc(/C=C/CS(=O)(=O)CCN)cc1.NCCS(=O)(=O)C/C=C/c1ccccc1
InChIInChI=1S/C12H17NO3S.C11H15NO2S/c1-16-12-6-4-11(5-7-12)3-2-9-17(14,15)10-8-13;12-8-10-15(13,14)9-4-7-11-5-2-1-3-6-11/h2-7H,8-10,13H2,1H3;1-7H,8-10,12H2/b3-2+;7-4+
InChIKeyGVCARXOCUFGXJI-KJQAYZTKSA-N
XLogP2.16
TPSA129.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(benzenesulfonyl)prop-1-enyl]-4-methoxybenzene
CID 74601306
2-[(E)-3-phenylprop-2-enyl]sulfonylethanol
CID 11492314
1-methoxy-4-(4-phenylbuta-1,3-dienyl)benzene
CID 4560156
1-methoxy-4-(3-phenoxyprop-1-enyl)benzene
CID 67215625
(E)-3-phenylprop-2-ene-1-sulfonyl fluoride
CID 87208395
[(E)-3-(4-methoxyphenyl)prop-2-enyl] 2,2-diphenylacetate
CID 101380473
3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfinylpropan-1-amine
CID 58684386
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
1-[(E)-3-iodoprop-1-enyl]-4-methoxybenzene
CID 135075727
1-chloro-4-[3-[3-(4-chlorophenyl)prop-2-enylsulfonyl]prop-1-enyl]benzene
CID 70468430
5-(4-methoxyphenyl)pent-4-enoic acid
CID 54081465
(E)-1-(4-methoxyphenyl)-2-methylidene-5-phenylpent-4-en-1-one
CID 72722749

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfonylethanamine;2-[(E)-3-phenylprop-2-enyl]sulfonylethanamine?
The IUPAC name of 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfonylethanamine;2-[(E)-3-phenylprop-2-enyl]sulfonylethanamine (CID 158375132) is 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfonylethanamine;2-[(E)-3-phenylprop-2-enyl]sulfonylethanamine.
What is the SMILES notation for 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfonylethanamine;2-[(E)-3-phenylprop-2-enyl]sulfonylethanamine?
The canonical SMILES for 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfonylethanamine;2-[(E)-3-phenylprop-2-enyl]sulfonylethanamine is COc1ccc(/C=C/CS(=O)(=O)CCN)cc1.NCCS(=O)(=O)C/C=C/c1ccccc1.
What is the InChIKey of 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfonylethanamine;2-[(E)-3-phenylprop-2-enyl]sulfonylethanamine?
The InChIKey is GVCARXOCUFGXJI-KJQAYZTKSA-N. The full InChI is InChI=1S/C12H17NO3S.C11H15NO2S/c1-16-12-6-4-11(5-7-12)3-2-9-17(14,15)10-8-13;12-8-10-15(13,14)9-4-7-11-5-2-1-3-6-11/h2-7H,8-10,13H2,1H3;1-7H,8-10,12H2/b3-2+;7-4+.
What are the key properties of 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfonylethanamine;2-[(E)-3-phenylprop-2-enyl]sulfonylethanamine?
2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfonylethanamine;2-[(E)-3-phenylprop-2-enyl]sulfonylethanamine has a molecular weight of 480.65 g/mol, XLogP of 2.16, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfonylethanamine;2-[(E)-3-phenylprop-2-enyl]sulfonylethanamine is sourced from PubChem (CID 158375132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).