2-methyl-N'-[4-[4-[(2-methylprop-2-enoylamino)sulfamoyl]phenoxy]phenyl]sulfonylprop-2-enehydrazide

C20H22N4O7S2 — CID 102109710

IUPAC2-methyl-N'-[4-[4-[(2-methylprop-2-enoylamino)sulfamoyl]phenoxy]phenyl]sulfonylprop-2-enehydrazide
SMILESC=C(C)C(=O)NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NNC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C20H22N4O7S2/c1-13(2)19(25)21-23-32(27,28)17-9-5-15(6-10-17)31-16-7-11-18(12-8-16)33(29,30)24-22-20(26)14(3)4/h5-12,23-24H,1,3H2,2,4H3,(H,21,25)(H,22,26)
InChIKeyOCDFNLYZQJYVDW-UHFFFAOYSA-N
MW494.55 g/mol
LogP1.25
Rot. Bonds10

About 2-methyl-N'-[4-[4-[(2-methylprop-2-enoylamino)sulfamoyl]phenoxy]phenyl]sulfonylprop-2-enehydrazide

2-methyl-N'-[4-[4-[(2-methylprop-2-enoylamino)sulfamoyl]phenoxy]phenyl]sulfonylprop-2-enehydrazide (PubChem CID 102109710) has the molecular formula C20H22N4O7S2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 2-methyl-N'-[4-[4-[(2-methylprop-2-enoylamino)sulfamoyl]phenoxy]phenyl]sulfonylprop-2-enehydrazide.

Molecular Properties

Compound Name2-methyl-N'-[4-[4-[(2-methylprop-2-enoylamino)sulfamoyl]phenoxy]phenyl]sulfonylprop-2-enehydrazide
PubChem CID102109710
Molecular FormulaC20H22N4O7S2
Molecular Weight494.55 g/mol
Exact Mass494.09
IUPAC Name2-methyl-N'-[4-[4-[(2-methylprop-2-enoylamino)sulfamoyl]phenoxy]phenyl]sulfonylprop-2-enehydrazide
SMILESC=C(C)C(=O)NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NNC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C20H22N4O7S2/c1-13(2)19(25)21-23-32(27,28)17-9-5-15(6-10-17)31-16-7-11-18(12-8-16)33(29,30)24-22-20(26)14(3)4/h5-12,23-24H,1,3H2,2,4H3,(H,21,25)(H,22,26)
InChIKeyOCDFNLYZQJYVDW-UHFFFAOYSA-N
XLogP1.25
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[4-[4-[(2-methylprop-2-enoylamino)sulfamoyl]phenoxy]phenyl]sulfonylprop-2-enehydrazide?
The IUPAC name of 2-methyl-N'-[4-[4-[(2-methylprop-2-enoylamino)sulfamoyl]phenoxy]phenyl]sulfonylprop-2-enehydrazide (CID 102109710) is 2-methyl-N'-[4-[4-[(2-methylprop-2-enoylamino)sulfamoyl]phenoxy]phenyl]sulfonylprop-2-enehydrazide.
What is the SMILES notation for 2-methyl-N'-[4-[4-[(2-methylprop-2-enoylamino)sulfamoyl]phenoxy]phenyl]sulfonylprop-2-enehydrazide?
The canonical SMILES for 2-methyl-N'-[4-[4-[(2-methylprop-2-enoylamino)sulfamoyl]phenoxy]phenyl]sulfonylprop-2-enehydrazide is C=C(C)C(=O)NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NNC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of 2-methyl-N'-[4-[4-[(2-methylprop-2-enoylamino)sulfamoyl]phenoxy]phenyl]sulfonylprop-2-enehydrazide?
The InChIKey is OCDFNLYZQJYVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O7S2/c1-13(2)19(25)21-23-32(27,28)17-9-5-15(6-10-17)31-16-7-11-18(12-8-16)33(29,30)24-22-20(26)14(3)4/h5-12,23-24H,1,3H2,2,4H3,(H,21,25)(H,22,26).
What are the key properties of 2-methyl-N'-[4-[4-[(2-methylprop-2-enoylamino)sulfamoyl]phenoxy]phenyl]sulfonylprop-2-enehydrazide?
2-methyl-N'-[4-[4-[(2-methylprop-2-enoylamino)sulfamoyl]phenoxy]phenyl]sulfonylprop-2-enehydrazide has a molecular weight of 494.55 g/mol, XLogP of 1.25, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[4-[4-[(2-methylprop-2-enoylamino)sulfamoyl]phenoxy]phenyl]sulfonylprop-2-enehydrazide is sourced from PubChem (CID 102109710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).