N-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]prop-2-enamide

C18H19NO5S — CID 161186562

IUPACN-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)Cc2cc(OC)ccc2OC)cc1
InChIInChI=1S/C18H19NO5S/c1-4-18(20)19-14-5-8-16(9-6-14)25(21,22)12-13-11-15(23-2)7-10-17(13)24-3/h4-11H,1,12H2,2-3H3,(H,19,20)
InChIKeyNHMZBWYTENJMRA-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.80
Rot. Bonds7

About N-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]prop-2-enamide

N-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]prop-2-enamide (PubChem CID 161186562) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is N-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]prop-2-enamide
PubChem CID161186562
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC NameN-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)Cc2cc(OC)ccc2OC)cc1
InChIInChI=1S/C18H19NO5S/c1-4-18(20)19-14-5-8-16(9-6-14)25(21,22)12-13-11-15(23-2)7-10-17(13)24-3/h4-11H,1,12H2,2-3H3,(H,19,20)
InChIKeyNHMZBWYTENJMRA-UHFFFAOYSA-N
XLogP2.80
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.80
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

N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 167861168
N-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 161186563
N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 881958
N-[4-(4-methoxyphenoxy)phenyl]prop-2-enamide
CID 135290524
2-[(2,5-dimethoxyphenyl)methylsulfonylamino]-N-(4-methylphenyl)acetamide
CID 22300235
1-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]-4-trimethylsilylbut-3-yn-2-one
CID 158937467
2-[(2,5-dimethoxyphenyl)methylsulfonylamino]-N-(4-iodophenyl)acetamide
CID 22299911
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 167768510
N-(4-methoxyphenyl)-4-(prop-2-enoylamino)benzamide
CID 166403507
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
N-(4-chlorophenyl)-2-(2,5-dimethoxyphenyl)acetamide
CID 78804409
(E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2492481

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]prop-2-enamide (CID 161186562) is N-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(S(=O)(=O)Cc2cc(OC)ccc2OC)cc1.
What is the InChIKey of N-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]prop-2-enamide?
The InChIKey is NHMZBWYTENJMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-4-18(20)19-14-5-8-16(9-6-14)25(21,22)12-13-11-15(23-2)7-10-17(13)24-3/h4-11H,1,12H2,2-3H3,(H,19,20).
What are the key properties of N-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]prop-2-enamide?
N-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]prop-2-enamide has a molecular weight of 361.42 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 161186562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).