(2-methoxy-4-methoxycarbonylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate

C19H22N2O8S — CID 16572627

IUPAC(2-methoxy-4-methoxycarbonylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)c(OC)c1
InChIInChI=1S/C19H22N2O8S/c1-20-12-14(30(24,25)21-6-8-28-9-7-21)11-15(20)19(23)29-16-5-4-13(18(22)27-3)10-17(16)26-2/h4-5,10-12H,6-9H2,1-3H3
InChIKeyQJAGPNDNNAAYOA-UHFFFAOYSA-N
MW438.46 g/mol
LogP1.06
Rot. Bonds6

About (2-methoxy-4-methoxycarbonylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate

(2-methoxy-4-methoxycarbonylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate (PubChem CID 16572627) has the molecular formula C19H22N2O8S and a molecular weight of 438.46 g/mol. Its IUPAC name is (2-methoxy-4-methoxycarbonylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(2-methoxy-4-methoxycarbonylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate
PubChem CID16572627
Molecular FormulaC19H22N2O8S
Molecular Weight438.46 g/mol
Exact Mass438.11
IUPAC Name(2-methoxy-4-methoxycarbonylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)c(OC)c1
InChIInChI=1S/C19H22N2O8S/c1-20-12-14(30(24,25)21-6-8-28-9-7-21)11-15(20)19(23)29-16-5-4-13(18(22)27-3)10-17(16)26-2/h4-5,10-12H,6-9H2,1-3H3
InChIKeyQJAGPNDNNAAYOA-UHFFFAOYSA-N
XLogP1.06
TPSA113.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyl-2-methoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 8868752
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 22519058
(3-iodophenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate
CID 16572621
(4-propan-2-ylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate
CID 16572505
methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate
CID 7924246
methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 779077
dimethyl 5-[(2-methoxy-5-morpholin-4-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 26737021
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 55314726
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)methanone
CID 24548101
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-4-sulfamoylbenzamide
CID 24636022
2-methoxy-N'-(4-methoxybenzoyl)-5-morpholin-4-ylsulfonylbenzohydrazide
CID 24536047
N-tert-butyl-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 22519046

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methoxycarbonylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate?
The IUPAC name of (2-methoxy-4-methoxycarbonylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate (CID 16572627) is (2-methoxy-4-methoxycarbonylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate.
What is the SMILES notation for (2-methoxy-4-methoxycarbonylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate?
The canonical SMILES for (2-methoxy-4-methoxycarbonylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate is COC(=O)c1ccc(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)c(OC)c1.
What is the InChIKey of (2-methoxy-4-methoxycarbonylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate?
The InChIKey is QJAGPNDNNAAYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O8S/c1-20-12-14(30(24,25)21-6-8-28-9-7-21)11-15(20)19(23)29-16-5-4-13(18(22)27-3)10-17(16)26-2/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of (2-methoxy-4-methoxycarbonylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate?
(2-methoxy-4-methoxycarbonylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate has a molecular weight of 438.46 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-methoxycarbonylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 16572627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).