methyl (E)-3-[4-[3-[(3-methoxy-5-methylpyrazin-2-yl)-(2-methylpropoxycarbonyl)sulfamoyl]-2-pyridinyl]phenyl]prop-2-enoate

C26H28N4O7S — CID 21186314

IUPACmethyl (E)-3-[4-[3-[(3-methoxy-5-methylpyrazin-2-yl)-(2-methylpropoxycarbonyl)sulfamoyl]-2-pyridinyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(-c2ncccc2S(=O)(=O)N(C(=O)OCC(C)C)c2ncc(C)nc2OC)cc1
InChIInChI=1S/C26H28N4O7S/c1-17(2)16-37-26(32)30(24-25(36-5)29-18(3)15-28-24)38(33,34)21-7-6-14-27-23(21)20-11-8-19(9-12-20)10-13-22(31)35-4/h6-15,17H,16H2,1-5H3/b13-10+
InChIKeyTZKKUPOMTODOBB-JLHYYAGUSA-N
MW540.60 g/mol
LogP4.03
Rot. Bonds9

About methyl (E)-3-[4-[3-[(3-methoxy-5-methylpyrazin-2-yl)-(2-methylpropoxycarbonyl)sulfamoyl]-2-pyridinyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[3-[(3-methoxy-5-methylpyrazin-2-yl)-(2-methylpropoxycarbonyl)sulfamoyl]-2-pyridinyl]phenyl]prop-2-enoate (PubChem CID 21186314) has the molecular formula C26H28N4O7S and a molecular weight of 540.60 g/mol. Its IUPAC name is methyl (E)-3-[4-[3-[(3-methoxy-5-methylpyrazin-2-yl)-(2-methylpropoxycarbonyl)sulfamoyl]-2-pyridinyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[3-[(3-methoxy-5-methylpyrazin-2-yl)-(2-methylpropoxycarbonyl)sulfamoyl]-2-pyridinyl]phenyl]prop-2-enoate
PubChem CID21186314
Molecular FormulaC26H28N4O7S
Molecular Weight540.60 g/mol
Exact Mass540.17
IUPAC Namemethyl (E)-3-[4-[3-[(3-methoxy-5-methylpyrazin-2-yl)-(2-methylpropoxycarbonyl)sulfamoyl]-2-pyridinyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(-c2ncccc2S(=O)(=O)N(C(=O)OCC(C)C)c2ncc(C)nc2OC)cc1
InChIInChI=1S/C26H28N4O7S/c1-17(2)16-37-26(32)30(24-25(36-5)29-18(3)15-28-24)38(33,34)21-7-6-14-27-23(21)20-11-8-19(9-12-20)10-13-22(31)35-4/h6-15,17H,16H2,1-5H3/b13-10+
InChIKeyTZKKUPOMTODOBB-JLHYYAGUSA-N
XLogP4.03
TPSA137.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[3-[(3-methoxy-5-methylpyrazin-2-yl)-(2-methylpropoxycarbonyl)sulfamoyl]-2-pyridinyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[3-[(3-methoxy-5-methylpyrazin-2-yl)-(2-methylpropoxycarbonyl)sulfamoyl]-2-pyridinyl]phenyl]prop-2-enoate (CID 21186314) is methyl (E)-3-[4-[3-[(3-methoxy-5-methylpyrazin-2-yl)-(2-methylpropoxycarbonyl)sulfamoyl]-2-pyridinyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[3-[(3-methoxy-5-methylpyrazin-2-yl)-(2-methylpropoxycarbonyl)sulfamoyl]-2-pyridinyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[3-[(3-methoxy-5-methylpyrazin-2-yl)-(2-methylpropoxycarbonyl)sulfamoyl]-2-pyridinyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(-c2ncccc2S(=O)(=O)N(C(=O)OCC(C)C)c2ncc(C)nc2OC)cc1.
What is the InChIKey of methyl (E)-3-[4-[3-[(3-methoxy-5-methylpyrazin-2-yl)-(2-methylpropoxycarbonyl)sulfamoyl]-2-pyridinyl]phenyl]prop-2-enoate?
The InChIKey is TZKKUPOMTODOBB-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H28N4O7S/c1-17(2)16-37-26(32)30(24-25(36-5)29-18(3)15-28-24)38(33,34)21-7-6-14-27-23(21)20-11-8-19(9-12-20)10-13-22(31)35-4/h6-15,17H,16H2,1-5H3/b13-10+.
What are the key properties of methyl (E)-3-[4-[3-[(3-methoxy-5-methylpyrazin-2-yl)-(2-methylpropoxycarbonyl)sulfamoyl]-2-pyridinyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[3-[(3-methoxy-5-methylpyrazin-2-yl)-(2-methylpropoxycarbonyl)sulfamoyl]-2-pyridinyl]phenyl]prop-2-enoate has a molecular weight of 540.60 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[3-[(3-methoxy-5-methylpyrazin-2-yl)-(2-methylpropoxycarbonyl)sulfamoyl]-2-pyridinyl]phenyl]prop-2-enoate is sourced from PubChem (CID 21186314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).