4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide

C18H19NO5S — CID 9447517

IUPAC4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)ccc1O
InChIInChI=1S/C18H19NO5S/c1-19(2)25(22,23)15-8-6-14(7-9-15)16(20)10-4-13-5-11-17(21)18(12-13)24-3/h4-12,21H,1-3H3/b10-4+
InChIKeyKGDVVDSRVBWUAP-ONNFQVAWSA-N
MW361.42 g/mol
LogP2.55
Rot. Bonds6

About 4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide

4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 9447517) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID9447517
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)ccc1O
InChIInChI=1S/C18H19NO5S/c1-19(2)25(22,23)15-8-6-14(7-9-15)16(20)10-4-13-5-11-17(21)18(12-13)24-3/h4-12,21H,1-3H3/b10-4+
InChIKeyKGDVVDSRVBWUAP-ONNFQVAWSA-N
XLogP2.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.55
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

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
(E)-1-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8856159
(E)-1-(4-ethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 39381962
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 6266711
4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 6393649
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 52771922
CID 70588806
CID 70588806
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24895134
4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4813599
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (CID 9447517) is 4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)ccc1O.
What is the InChIKey of 4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is KGDVVDSRVBWUAP-ONNFQVAWSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-19(2)25(22,23)15-8-6-14(7-9-15)16(20)10-4-13-5-11-17(21)18(12-13)24-3/h4-12,21H,1-3H3/b10-4+.
What are the key properties of 4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 361.42 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 9447517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).