propan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate

C20H21Cl2NO5S — CID 50894532

IUPACpropan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
SMILESC=CCOc1cccc(N(CC(=O)OC(C)C)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C20H21Cl2NO5S/c1-4-10-27-16-7-5-6-15(11-16)23(13-20(24)28-14(2)3)29(25,26)17-8-9-18(21)19(22)12-17/h4-9,11-12,14H,1,10,13H2,2-3H3
InChIKeyRABDJQPXDGMIFT-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.71
Rot. Bonds9

About propan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate

propan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate (PubChem CID 50894532) has the molecular formula C20H21Cl2NO5S and a molecular weight of 458.36 g/mol. Its IUPAC name is propan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
PubChem CID50894532
Molecular FormulaC20H21Cl2NO5S
Molecular Weight458.36 g/mol
Exact Mass457.05
IUPAC Namepropan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
SMILESC=CCOc1cccc(N(CC(=O)OC(C)C)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C20H21Cl2NO5S/c1-4-10-27-16-7-5-6-15(11-16)23(13-20(24)28-14(2)3)29(25,26)17-8-9-18(21)19(22)12-17/h4-9,11-12,14H,1,10,13H2,2-3H3
InChIKeyRABDJQPXDGMIFT-UHFFFAOYSA-N
XLogP4.71
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.71
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

methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-methoxyanilino)acetate
CID 50891507
methyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
CID 50894425
2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride
CID 50894360
methyl 2-(N-(2,5-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
CID 50894710
2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid
CID 50894797
propan-2-yl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890197
propan-2-yl 2-(N-(4-chlorophenyl)sulfonyl-3-iodoanilino)acetate
CID 50891301
2-(N-(4-fluorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide
CID 50894708
2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid
CID 50894463
methyl 2-(N-(3,4-dichlorophenyl)sulfonylanilino)acetate
CID 50889553
methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetate
CID 50891171
methyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-4-prop-2-enoxyanilino)acetate
CID 100514854

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate?
The IUPAC name of propan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate (CID 50894532) is propan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate.
What is the SMILES notation for propan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate?
The canonical SMILES for propan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate is C=CCOc1cccc(N(CC(=O)OC(C)C)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of propan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate?
The InChIKey is RABDJQPXDGMIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO5S/c1-4-10-27-16-7-5-6-15(11-16)23(13-20(24)28-14(2)3)29(25,26)17-8-9-18(21)19(22)12-17/h4-9,11-12,14H,1,10,13H2,2-3H3.
What are the key properties of propan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate?
propan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate has a molecular weight of 458.36 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate is sourced from PubChem (CID 50894532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).