2-[[4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfonyl-methylamino]acetic acid

C20H21NO6S — CID 24650417

IUPAC2-[[4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfonyl-methylamino]acetic acid
SMILESCOc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)CC(=O)O)cc2)cc1C
InChIInChI=1S/C20H21NO6S/c1-14-12-15(5-11-19(14)27-3)4-10-18(22)16-6-8-17(9-7-16)28(25,26)21(2)13-20(23)24/h4-12H,13H2,1-3H3,(H,23,24)/b10-4+
InChIKeyILAJFLHERSYPOP-ONNFQVAWSA-N
MW403.46 g/mol
LogP2.60
Rot. Bonds8

About 2-[[4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfonyl-methylamino]acetic acid

2-[[4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfonyl-methylamino]acetic acid (PubChem CID 24650417) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfonyl-methylamino]acetic acid
PubChem CID24650417
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name2-[[4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfonyl-methylamino]acetic acid
SMILESCOc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)CC(=O)O)cc2)cc1C
InChIInChI=1S/C20H21NO6S/c1-14-12-15(5-11-19(14)27-3)4-10-18(22)16-6-8-17(9-7-16)28(25,26)21(2)13-20(23)24/h4-12H,13H2,1-3H3,(H,23,24)/b10-4+
InChIKeyILAJFLHERSYPOP-ONNFQVAWSA-N
XLogP2.60
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.60
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

(E)-3-(4-methoxy-3-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 24582564
4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447517
4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447525
4-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 6214366
4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4812918
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate
CID 6957292
2-[methyl-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]sulfonylamino]acetic acid
CID 24650373
2-[2-fluoro-4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid
CID 18131676
(E)-3-(4-hydroxyphenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39366987
(E)-1-(4-methoxy-3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10712323
4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 39424256
4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 6393649

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfonyl-methylamino]acetic acid?
The IUPAC name of 2-[[4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfonyl-methylamino]acetic acid (CID 24650417) is 2-[[4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfonyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfonyl-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfonyl-methylamino]acetic acid is COc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)CC(=O)O)cc2)cc1C.
What is the InChIKey of 2-[[4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfonyl-methylamino]acetic acid?
The InChIKey is ILAJFLHERSYPOP-ONNFQVAWSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-14-12-15(5-11-19(14)27-3)4-10-18(22)16-6-8-17(9-7-16)28(25,26)21(2)13-20(23)24/h4-12H,13H2,1-3H3,(H,23,24)/b10-4+.
What are the key properties of 2-[[4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfonyl-methylamino]acetic acid?
2-[[4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfonyl-methylamino]acetic acid has a molecular weight of 403.46 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfonyl-methylamino]acetic acid is sourced from PubChem (CID 24650417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).