[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-thiophen-2-ylprop-2-enoate

C21H19NO5S2 — CID 4813559

IUPAC[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-thiophen-2-ylprop-2-enoate
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)C=Cc3cccs3)cc2)cc1
InChIInChI=1S/C21H19NO5S2/c1-22(29(24,25)20-12-9-17(26-2)10-13-20)16-5-7-18(8-6-16)27-21(23)14-11-19-4-3-15-28-19/h3-15H,1-2H3
InChIKeyGKVBTAXJQORMLX-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.20
Rot. Bonds7

About [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-thiophen-2-ylprop-2-enoate

[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-thiophen-2-ylprop-2-enoate (PubChem CID 4813559) has the molecular formula C21H19NO5S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-thiophen-2-ylprop-2-enoate
PubChem CID4813559
Molecular FormulaC21H19NO5S2
Molecular Weight429.52 g/mol
Exact Mass429.07
IUPAC Name[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-thiophen-2-ylprop-2-enoate
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)C=Cc3cccs3)cc2)cc1
InChIInChI=1S/C21H19NO5S2/c1-22(29(24,25)20-12-9-17(26-2)10-13-20)16-5-7-18(8-6-16)27-21(23)14-11-19-4-3-15-28-19/h3-15H,1-2H3
InChIKeyGKVBTAXJQORMLX-UHFFFAOYSA-N
XLogP4.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 137442894
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 2-thiophen-2-ylacetate
CID 7921898
[4-[benzenesulfonyl(methyl)amino]phenyl] (E)-3-phenylprop-2-enoate
CID 7921384
(4-methylphenyl) 3-thiophen-2-ylprop-2-enoate
CID 4202391
naphthalen-2-yl (E)-3-thiophen-2-ylprop-2-enoate
CID 8886119
N-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl]-N-methylacetamide
CID 113094889
4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 967709
[(E)-3-thiophen-2-ylprop-2-enoyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 100994517
[4-[benzenesulfonyl(methyl)amino]phenyl] 3-(4-methoxyphenyl)propanoate
CID 4815823
N,N-dibenzyl-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 126373552
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3,4-dimethoxybenzoate
CID 71904208
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648488

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-thiophen-2-ylprop-2-enoate (CID 4813559) is [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-thiophen-2-ylprop-2-enoate is COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)C=Cc3cccs3)cc2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-thiophen-2-ylprop-2-enoate?
The InChIKey is GKVBTAXJQORMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S2/c1-22(29(24,25)20-12-9-17(26-2)10-13-20)16-5-7-18(8-6-16)27-21(23)14-11-19-4-3-15-28-19/h3-15H,1-2H3.
What are the key properties of [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-thiophen-2-ylprop-2-enoate?
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-thiophen-2-ylprop-2-enoate has a molecular weight of 429.52 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 4813559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).