methyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate

C19H21NO5S — CID 50894425

IUPACmethyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
SMILESC=CCOc1cccc(N(CC(=O)OC)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C19H21NO5S/c1-4-12-25-17-7-5-6-16(13-17)20(14-19(21)24-3)26(22,23)18-10-8-15(2)9-11-18/h4-11,13H,1,12,14H2,2-3H3
InChIKeyUAVXEGWQCNNBIY-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.93
Rot. Bonds8

About methyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate

methyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate (PubChem CID 50894425) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
PubChem CID50894425
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Namemethyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
SMILESC=CCOc1cccc(N(CC(=O)OC)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C19H21NO5S/c1-4-12-25-17-7-5-6-16(13-17)20(14-19(21)24-3)26(22,23)18-10-8-15(2)9-11-18/h4-11,13H,1,12,14H2,2-3H3
InChIKeyUAVXEGWQCNNBIY-UHFFFAOYSA-N
XLogP2.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid
CID 50894797
methyl 2-(N-(2,5-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
CID 50894710
2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride
CID 50894360
2-(N-(4-fluorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide
CID 50894708
4-fluoro-N-(2-hydrazinyl-2-oxoethyl)-N-(3-prop-2-enoxyphenyl)benzenesulfonamide
CID 50894740
propan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
CID 50894532
3-(N-(4-bromophenyl)sulfonyl-3-prop-2-enoxyanilino)propanoic acid
CID 50894770
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 4619189
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 28588222
2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid
CID 50894463
methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-methoxyanilino)acetate
CID 50891507
2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide
CID 50894530

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate?
The IUPAC name of methyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate (CID 50894425) is methyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate.
What is the SMILES notation for methyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate?
The canonical SMILES for methyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate is C=CCOc1cccc(N(CC(=O)OC)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of methyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate?
The InChIKey is UAVXEGWQCNNBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-4-12-25-17-7-5-6-16(13-17)20(14-19(21)24-3)26(22,23)18-10-8-15(2)9-11-18/h4-11,13H,1,12,14H2,2-3H3.
What are the key properties of methyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate?
methyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate has a molecular weight of 375.45 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate is sourced from PubChem (CID 50894425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).