3-(5-chloro-2-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide

C14H13ClN2O5S — CID 126823216

IUPAC3-(5-chloro-2-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1C=CC(=O)NS(=O)(=O)Cc1ccon1
InChIInChI=1S/C14H13ClN2O5S/c1-21-13-4-3-11(15)8-10(13)2-5-14(18)17-23(19,20)9-12-6-7-22-16-12/h2-8H,9H2,1H3,(H,17,18)
InChIKeyIXVGCHYRCUHOAV-UHFFFAOYSA-N
MW356.79 g/mol
LogP2.00
Rot. Bonds6

About 3-(5-chloro-2-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide

3-(5-chloro-2-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide (PubChem CID 126823216) has the molecular formula C14H13ClN2O5S and a molecular weight of 356.79 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide
PubChem CID126823216
Molecular FormulaC14H13ClN2O5S
Molecular Weight356.79 g/mol
Exact Mass356.02
IUPAC Name3-(5-chloro-2-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1C=CC(=O)NS(=O)(=O)Cc1ccon1
InChIInChI=1S/C14H13ClN2O5S/c1-21-13-4-3-11(15)8-10(13)2-5-14(18)17-23(19,20)9-12-6-7-22-16-12/h2-8H,9H2,1H3,(H,17,18)
InChIKeyIXVGCHYRCUHOAV-UHFFFAOYSA-N
XLogP2.00
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-N-ethylprop-2-enamide
CID 75268042
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 17340973
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726
(E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 75534745
methyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate
CID 60531581
3-(5-chloro-2-methoxyphenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]prop-2-enamide
CID 55961666
(E)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 47300635
3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid
CID 71951631
(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 55908719
(E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 52696409
(E)-N-(3-acetylphenyl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 17171618
(E)-3-(5-chloro-2-methoxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 17341111

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide (CID 126823216) is 3-(5-chloro-2-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide is COc1ccc(Cl)cc1C=CC(=O)NS(=O)(=O)Cc1ccon1.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide?
The InChIKey is IXVGCHYRCUHOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O5S/c1-21-13-4-3-11(15)8-10(13)2-5-14(18)17-23(19,20)9-12-6-7-22-16-12/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide?
3-(5-chloro-2-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide has a molecular weight of 356.79 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide is sourced from PubChem (CID 126823216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).