methyl (Z)-3-[3,4-dimethoxy-5-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]sulfonylphenyl]prop-2-enoate

C19H24N4O6S — CID 100840108

IUPACmethyl (Z)-3-[3,4-dimethoxy-5-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]sulfonylphenyl]prop-2-enoate
SMILESCOC(=O)/C=C\c1cc(OC)c(OC)c(S(=O)(=O)N2CCC[C@@H](c3ncn[nH]3)C2)c1
InChIInChI=1S/C19H24N4O6S/c1-27-15-9-13(6-7-17(24)28-2)10-16(18(15)29-3)30(25,26)23-8-4-5-14(11-23)19-20-12-21-22-19/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3,(H,20,21,22)/b7-6-/t14-/m1/s1
InChIKeySNJJIYTYSORPEH-LMVHVUTASA-N
MW436.49 g/mol
LogP1.58
Rot. Bonds7

About methyl (Z)-3-[3,4-dimethoxy-5-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]sulfonylphenyl]prop-2-enoate

methyl (Z)-3-[3,4-dimethoxy-5-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]sulfonylphenyl]prop-2-enoate (PubChem CID 100840108) has the molecular formula C19H24N4O6S and a molecular weight of 436.49 g/mol. Its IUPAC name is methyl (Z)-3-[3,4-dimethoxy-5-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]sulfonylphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[3,4-dimethoxy-5-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]sulfonylphenyl]prop-2-enoate
PubChem CID100840108
Molecular FormulaC19H24N4O6S
Molecular Weight436.49 g/mol
Exact Mass436.14
IUPAC Namemethyl (Z)-3-[3,4-dimethoxy-5-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]sulfonylphenyl]prop-2-enoate
SMILESCOC(=O)/C=C\c1cc(OC)c(OC)c(S(=O)(=O)N2CCC[C@@H](c3ncn[nH]3)C2)c1
InChIInChI=1S/C19H24N4O6S/c1-27-15-9-13(6-7-17(24)28-2)10-16(18(15)29-3)30(25,26)23-8-4-5-14(11-23)19-20-12-21-22-19/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3,(H,20,21,22)/b7-6-/t14-/m1/s1
InChIKeySNJJIYTYSORPEH-LMVHVUTASA-N
XLogP1.58
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (Z)-3-[3,4-dimethoxy-5-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]sulfonylphenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[3,4-dimethoxy-5-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]sulfonylphenyl]prop-2-enoate (CID 100840108) is methyl (Z)-3-[3,4-dimethoxy-5-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]sulfonylphenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[3,4-dimethoxy-5-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]sulfonylphenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[3,4-dimethoxy-5-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]sulfonylphenyl]prop-2-enoate is COC(=O)/C=C\c1cc(OC)c(OC)c(S(=O)(=O)N2CCC[C@@H](c3ncn[nH]3)C2)c1.
What is the InChIKey of methyl (Z)-3-[3,4-dimethoxy-5-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]sulfonylphenyl]prop-2-enoate?
The InChIKey is SNJJIYTYSORPEH-LMVHVUTASA-N. The full InChI is InChI=1S/C19H24N4O6S/c1-27-15-9-13(6-7-17(24)28-2)10-16(18(15)29-3)30(25,26)23-8-4-5-14(11-23)19-20-12-21-22-19/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3,(H,20,21,22)/b7-6-/t14-/m1/s1.
What are the key properties of methyl (Z)-3-[3,4-dimethoxy-5-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]sulfonylphenyl]prop-2-enoate?
methyl (Z)-3-[3,4-dimethoxy-5-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]sulfonylphenyl]prop-2-enoate has a molecular weight of 436.49 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[3,4-dimethoxy-5-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]sulfonylphenyl]prop-2-enoate is sourced from PubChem (CID 100840108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).