methyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate

C17H17ClN2O6S — CID 56532190

IUPACmethyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)Nc2ccc(Cl)nc2)c1
InChIInChI=1S/C17H17ClN2O6S/c1-24-13-8-11(4-7-16(21)25-2)9-14(17(13)26-3)27(22,23)20-12-5-6-15(18)19-10-12/h4-10,20H,1-3H3/b7-4+
InChIKeyBIWGEMIPJBHISB-QPJJXVBHSA-N
MW412.85 g/mol
LogP2.74
Rot. Bonds7

About methyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate

methyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate (PubChem CID 56532190) has the molecular formula C17H17ClN2O6S and a molecular weight of 412.85 g/mol. Its IUPAC name is methyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate
PubChem CID56532190
Molecular FormulaC17H17ClN2O6S
Molecular Weight412.85 g/mol
Exact Mass412.05
IUPAC Namemethyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)Nc2ccc(Cl)nc2)c1
InChIInChI=1S/C17H17ClN2O6S/c1-24-13-8-11(4-7-16(21)25-2)9-14(17(13)26-3)27(22,23)20-12-5-6-15(18)19-10-12/h4-10,20H,1-3H3/b7-4+
InChIKeyBIWGEMIPJBHISB-QPJJXVBHSA-N
XLogP2.74
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate
CID 47081369
4-[[5-[(E)-2-carboxylatoethenyl]-2,3-dimethoxyphenyl]sulfonylamino]benzoate
CID 6200513
4-[[5-(2-carboxylatoethenyl)-2,3-dimethoxyphenyl]sulfonylamino]benzoate
CID 4750831
methyl (E)-3-[3,4-dimethoxy-5-[[(2S)-3-methylbutan-2-yl]sulfamoyl]phenyl]prop-2-enoate
CID 52510179
5-bromo-N-(6-chloro-3-pyridinyl)-2-methoxybenzenesulfonamide
CID 78931983
methyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate
CID 47081370
3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4830724
methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate
CID 47081365
3,5-dichloro-N-(6-chloro-3-pyridinyl)-2-hydroxybenzenesulfonamide
CID 74227839
(E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 30284590
(E)-3-[3-[[3-[(4-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 6218117
(E)-3-[3,4-dimethoxy-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
CID 39000645

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate (CID 56532190) is methyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate is COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)Nc2ccc(Cl)nc2)c1.
What is the InChIKey of methyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate?
The InChIKey is BIWGEMIPJBHISB-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H17ClN2O6S/c1-24-13-8-11(4-7-16(21)25-2)9-14(17(13)26-3)27(22,23)20-12-5-6-15(18)19-10-12/h4-10,20H,1-3H3/b7-4+.
What are the key properties of methyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate?
methyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate has a molecular weight of 412.85 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 56532190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).