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

C19H20ClNO6S — CID 100514854

IUPACmethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-4-prop-2-enoxyanilino)acetate
SMILESC=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C19H20ClNO6S/c1-4-11-27-15-7-5-14(6-8-15)21(13-19(22)26-3)28(23,24)16-9-10-18(25-2)17(20)12-16/h4-10,12H,1,11,13H2,2-3H3
InChIKeyRYOCMJGJBJMXFT-UHFFFAOYSA-N
MW425.89 g/mol
LogP3.28
Rot. Bonds9

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

methyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-4-prop-2-enoxyanilino)acetate (PubChem CID 100514854) has the molecular formula C19H20ClNO6S and a molecular weight of 425.89 g/mol. Its IUPAC name is methyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-4-prop-2-enoxyanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-4-prop-2-enoxyanilino)acetate
PubChem CID100514854
Molecular FormulaC19H20ClNO6S
Molecular Weight425.89 g/mol
Exact Mass425.07
IUPAC Namemethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-4-prop-2-enoxyanilino)acetate
SMILESC=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C19H20ClNO6S/c1-4-11-27-15-7-5-14(6-8-15)21(13-19(22)26-3)28(23,24)16-9-10-18(25-2)17(20)12-16/h4-10,12H,1,11,13H2,2-3H3
InChIKeyRYOCMJGJBJMXFT-UHFFFAOYSA-N
XLogP3.28
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetate
CID 1311116
methyl 2-(3-chloro-N-(3-chloro-4-methoxyphenyl)sulfonylanilino)acetate
CID 100510847
methyl 2-(2-chloro-N-(3-chloro-4-methoxyphenyl)sulfonylanilino)acetate
CID 100510771
3-chloro-N-(4-ethoxyphenyl)-N-ethyl-4-methoxybenzenesulfonamide
CID 100511297
methyl 2-(4-chloro-N-(3,4-dichlorophenyl)sulfonylanilino)acetate
CID 50890323
2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-4-cyclopentyloxyanilino)acetic acid
CID 100515066
methyl 2-(N-(3,4-dichlorophenyl)sulfonylanilino)acetate
CID 50889553
methyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
CID 50894425
methyl 2-(5-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methoxyanilino)acetate
CID 50894816
methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-methoxyanilino)acetate
CID 50891507
propan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
CID 50894532
methyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetate
CID 100541348

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-4-prop-2-enoxyanilino)acetate?
The IUPAC name of methyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-4-prop-2-enoxyanilino)acetate (CID 100514854) is methyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-4-prop-2-enoxyanilino)acetate.
What is the SMILES notation for methyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-4-prop-2-enoxyanilino)acetate?
The canonical SMILES for methyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-4-prop-2-enoxyanilino)acetate is C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1.
What is the InChIKey of methyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-4-prop-2-enoxyanilino)acetate?
The InChIKey is RYOCMJGJBJMXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO6S/c1-4-11-27-15-7-5-14(6-8-15)21(13-19(22)26-3)28(23,24)16-9-10-18(25-2)17(20)12-16/h4-10,12H,1,11,13H2,2-3H3.
What are the key properties of methyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-4-prop-2-enoxyanilino)acetate?
methyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-4-prop-2-enoxyanilino)acetate has a molecular weight of 425.89 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-4-prop-2-enoxyanilino)acetate is sourced from PubChem (CID 100514854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).