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

C21H25NO5S — CID 9447525

IUPAC4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCCCOc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC
InChIInChI=1S/C21H25NO5S/c1-5-14-27-20-13-7-16(15-21(20)26-4)6-12-19(23)17-8-10-18(11-9-17)28(24,25)22(2)3/h6-13,15H,5,14H2,1-4H3/b12-6+
InChIKeyLMVJEQSBPGGIAN-WUXMJOGZSA-N
MW403.50 g/mol
LogP3.63
Rot. Bonds9

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

4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 9447525) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is 4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID9447525
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCCCOc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC
InChIInChI=1S/C21H25NO5S/c1-5-14-27-20-13-7-16(15-21(20)26-4)6-12-19(23)17-8-10-18(11-9-17)28(24,25)22(2)3/h6-13,15H,5,14H2,1-4H3/b12-6+
InChIKeyLMVJEQSBPGGIAN-WUXMJOGZSA-N
XLogP3.63
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.63
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-propoxyphenyl)prop-2-enoyl]-N-methylbenzenesulfonamide
CID 9448183
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
4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447517
(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 55768978
1-(3,4-difluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 75849622
4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile
CID 6215119
4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4813599
(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 134814022
N-ethyl-2-[2-methoxy-4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetamide
CID 18286661
4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112216
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one
CID 6212890

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (CID 9447525) is 4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is CCCOc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC.
What is the InChIKey of 4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is LMVJEQSBPGGIAN-WUXMJOGZSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-5-14-27-20-13-7-16(15-21(20)26-4)6-12-19(23)17-8-10-18(11-9-17)28(24,25)22(2)3/h6-13,15H,5,14H2,1-4H3/b12-6+.
What are the key properties of 4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 403.50 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 9447525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).