4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide

C25H25NO5S — CID 4812918

IUPAC4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cc(C=CC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C25H25NO5S/c1-26(2)32(28,29)22-13-11-21(12-14-22)23(27)15-9-19-10-16-24(25(17-19)30-3)31-18-20-7-5-4-6-8-20/h4-17H,18H2,1-3H3
InChIKeyFSKLASRXAORWDK-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.42
Rot. Bonds9

About 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide

4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 4812918) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID4812918
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cc(C=CC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C25H25NO5S/c1-26(2)32(28,29)22-13-11-21(12-14-22)23(27)15-9-19-10-16-24(25(17-19)30-3)31-18-20-7-5-4-6-8-20/h4-17H,18H2,1-3H3
InChIKeyFSKLASRXAORWDK-UHFFFAOYSA-N
XLogP4.42
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 6214366
4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447525
4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447517
1-[4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 171390902
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854073
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
(E)-1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 143913926
(E)-1-(1-ethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19543385
N-[3-(dimethylsulfamoyl)phenyl]-3-methoxy-4-phenylmethoxybenzamide
CID 26654034
3-(3-methoxy-4-prop-2-enoxyphenyl)-1-phenylprop-2-en-1-one
CID 75849735
2-[[4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfonyl-methylamino]acetic acid
CID 24650417
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (CID 4812918) is 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is COc1cc(C=CC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)ccc1OCc1ccccc1.
What is the InChIKey of 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is FSKLASRXAORWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-26(2)32(28,29)22-13-11-21(12-14-22)23(27)15-9-19-10-16-24(25(17-19)30-3)31-18-20-7-5-4-6-8-20/h4-17H,18H2,1-3H3.
What are the key properties of 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 451.54 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 4812918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).