methyl 2-[3-methoxy-1-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-oxoprop-1-en-2-yl]furan-3-carboxylate

C20H21NO7S — CID 167612176

IUPACmethyl 2-[3-methoxy-1-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-oxoprop-1-en-2-yl]furan-3-carboxylate
SMILESC=CCN(C=C(C(=O)OC)c1occc1C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO7S/c1-5-11-21(29(24,25)15-8-6-14(2)7-9-15)13-17(20(23)27-4)18-16(10-12-28-18)19(22)26-3/h5-10,12-13H,1,11H2,2-4H3
InChIKeyKYUMQWGBCFRYOU-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.77
Rot. Bonds8

About methyl 2-[3-methoxy-1-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-oxoprop-1-en-2-yl]furan-3-carboxylate

methyl 2-[3-methoxy-1-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-oxoprop-1-en-2-yl]furan-3-carboxylate (PubChem CID 167612176) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is methyl 2-[3-methoxy-1-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-oxoprop-1-en-2-yl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-methoxy-1-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-oxoprop-1-en-2-yl]furan-3-carboxylate
PubChem CID167612176
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Namemethyl 2-[3-methoxy-1-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-oxoprop-1-en-2-yl]furan-3-carboxylate
SMILESC=CCN(C=C(C(=O)OC)c1occc1C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO7S/c1-5-11-21(29(24,25)15-8-6-14(2)7-9-15)13-17(20(23)27-4)18-16(10-12-28-18)19(22)26-3/h5-10,12-13H,1,11H2,2-4H3
InChIKeyKYUMQWGBCFRYOU-UHFFFAOYSA-N
XLogP2.77
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate
CID 102471626
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate
CID 10496158
methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
CID 101353324
ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate
CID 135087133
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
dimethyl 2-[[methyl-(4-methylphenyl)sulfonylamino]methylidene]propanedioate
CID 102219387
methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate
CID 54752221
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
methyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 122398667
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
methyl (Z)-4,4-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]pent-2-enoate
CID 134958782

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methoxy-1-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-oxoprop-1-en-2-yl]furan-3-carboxylate?
The IUPAC name of methyl 2-[3-methoxy-1-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-oxoprop-1-en-2-yl]furan-3-carboxylate (CID 167612176) is methyl 2-[3-methoxy-1-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-oxoprop-1-en-2-yl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[3-methoxy-1-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-oxoprop-1-en-2-yl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[3-methoxy-1-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-oxoprop-1-en-2-yl]furan-3-carboxylate is C=CCN(C=C(C(=O)OC)c1occc1C(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[3-methoxy-1-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-oxoprop-1-en-2-yl]furan-3-carboxylate?
The InChIKey is KYUMQWGBCFRYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-5-11-21(29(24,25)15-8-6-14(2)7-9-15)13-17(20(23)27-4)18-16(10-12-28-18)19(22)26-3/h5-10,12-13H,1,11H2,2-4H3.
What are the key properties of methyl 2-[3-methoxy-1-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-oxoprop-1-en-2-yl]furan-3-carboxylate?
methyl 2-[3-methoxy-1-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-oxoprop-1-en-2-yl]furan-3-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methoxy-1-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-3-oxoprop-1-en-2-yl]furan-3-carboxylate is sourced from PubChem (CID 167612176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).