3-[(Z)-2-diethoxyphosphoryl-2-(2-methoxyethoxy)ethenyl]-1-(4-methylphenyl)sulfonylpyrrole

C20H28NO7PS — CID 102188690

IUPAC3-[(Z)-2-diethoxyphosphoryl-2-(2-methoxyethoxy)ethenyl]-1-(4-methylphenyl)sulfonylpyrrole
SMILESCCOP(=O)(OCC)/C(=C\c1ccn(S(=O)(=O)c2ccc(C)cc2)c1)OCCOC
InChIInChI=1S/C20H28NO7PS/c1-5-27-29(22,28-6-2)20(26-14-13-25-4)15-18-11-12-21(16-18)30(23,24)19-9-7-17(3)8-10-19/h7-12,15-16H,5-6,13-14H2,1-4H3/b20-15-
InChIKeyLYQJDZDQTCIJII-HKWRFOASSA-N
MW457.49 g/mol
LogP4.26
Rot. Bonds12

About 3-[(Z)-2-diethoxyphosphoryl-2-(2-methoxyethoxy)ethenyl]-1-(4-methylphenyl)sulfonylpyrrole

3-[(Z)-2-diethoxyphosphoryl-2-(2-methoxyethoxy)ethenyl]-1-(4-methylphenyl)sulfonylpyrrole (PubChem CID 102188690) has the molecular formula C20H28NO7PS and a molecular weight of 457.49 g/mol. Its IUPAC name is 3-[(Z)-2-diethoxyphosphoryl-2-(2-methoxyethoxy)ethenyl]-1-(4-methylphenyl)sulfonylpyrrole.

Molecular Properties

Compound Name3-[(Z)-2-diethoxyphosphoryl-2-(2-methoxyethoxy)ethenyl]-1-(4-methylphenyl)sulfonylpyrrole
PubChem CID102188690
Molecular FormulaC20H28NO7PS
Molecular Weight457.49 g/mol
Exact Mass457.13
IUPAC Name3-[(Z)-2-diethoxyphosphoryl-2-(2-methoxyethoxy)ethenyl]-1-(4-methylphenyl)sulfonylpyrrole
SMILESCCOP(=O)(OCC)/C(=C\c1ccn(S(=O)(=O)c2ccc(C)cc2)c1)OCCOC
InChIInChI=1S/C20H28NO7PS/c1-5-27-29(22,28-6-2)20(26-14-13-25-4)15-18-11-12-21(16-18)30(23,24)19-9-7-17(3)8-10-19/h7-12,15-16H,5-6,13-14H2,1-4H3/b20-15-
InChIKeyLYQJDZDQTCIJII-HKWRFOASSA-N
XLogP4.26
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]penta-2,4-dienoate
CID 76539655
(E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide
CID 11558345
3-[(E)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrole
CID 14168434
N-[(2R)-1-methoxypropan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 95305472
1-(1-diethoxyphosphorylethenylsulfonyl)-4-methylbenzene
CID 23421835
1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propan-1-ol
CID 10378883
1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrole-3-carboxamide
CID 146501048
1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one
CID 14510074
2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
CID 119199273
3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole
CID 139226054
1-(4-methylphenyl)sulfonylpyrrole-3-sulfonyl chloride
CID 86232436
N-[(2R)-2-(ethylamino)propyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 120652815

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-diethoxyphosphoryl-2-(2-methoxyethoxy)ethenyl]-1-(4-methylphenyl)sulfonylpyrrole?
The IUPAC name of 3-[(Z)-2-diethoxyphosphoryl-2-(2-methoxyethoxy)ethenyl]-1-(4-methylphenyl)sulfonylpyrrole (CID 102188690) is 3-[(Z)-2-diethoxyphosphoryl-2-(2-methoxyethoxy)ethenyl]-1-(4-methylphenyl)sulfonylpyrrole.
What is the SMILES notation for 3-[(Z)-2-diethoxyphosphoryl-2-(2-methoxyethoxy)ethenyl]-1-(4-methylphenyl)sulfonylpyrrole?
The canonical SMILES for 3-[(Z)-2-diethoxyphosphoryl-2-(2-methoxyethoxy)ethenyl]-1-(4-methylphenyl)sulfonylpyrrole is CCOP(=O)(OCC)/C(=C\c1ccn(S(=O)(=O)c2ccc(C)cc2)c1)OCCOC.
What is the InChIKey of 3-[(Z)-2-diethoxyphosphoryl-2-(2-methoxyethoxy)ethenyl]-1-(4-methylphenyl)sulfonylpyrrole?
The InChIKey is LYQJDZDQTCIJII-HKWRFOASSA-N. The full InChI is InChI=1S/C20H28NO7PS/c1-5-27-29(22,28-6-2)20(26-14-13-25-4)15-18-11-12-21(16-18)30(23,24)19-9-7-17(3)8-10-19/h7-12,15-16H,5-6,13-14H2,1-4H3/b20-15-.
What are the key properties of 3-[(Z)-2-diethoxyphosphoryl-2-(2-methoxyethoxy)ethenyl]-1-(4-methylphenyl)sulfonylpyrrole?
3-[(Z)-2-diethoxyphosphoryl-2-(2-methoxyethoxy)ethenyl]-1-(4-methylphenyl)sulfonylpyrrole has a molecular weight of 457.49 g/mol, XLogP of 4.26, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-diethoxyphosphoryl-2-(2-methoxyethoxy)ethenyl]-1-(4-methylphenyl)sulfonylpyrrole is sourced from PubChem (CID 102188690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).