[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C18H21N3O6S — CID 3485661

IUPAC[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H21N3O6S/c1-20-7-3-6-16(20)18(23)27-13-17(22)19-14-4-2-5-15(12-14)28(24,25)21-8-10-26-11-9-21/h2-7,12H,8-11,13H2,1H3,(H,19,22)
InChIKeyBIJFNQOPVVULHM-UHFFFAOYSA-N
MW407.45 g/mol
LogP0.84
Rot. Bonds6

About [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 3485661) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID3485661
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H21N3O6S/c1-20-7-3-6-16(20)18(23)27-13-17(22)19-14-4-2-5-15(12-14)28(24,25)21-8-10-26-11-9-21/h2-7,12H,8-11,13H2,1H3,(H,19,22)
InChIKeyBIJFNQOPVVULHM-UHFFFAOYSA-N
XLogP0.84
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 3485661) is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is BIJFNQOPVVULHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-20-7-3-6-16(20)18(23)27-13-17(22)19-14-4-2-5-15(12-14)28(24,25)21-8-10-26-11-9-21/h2-7,12H,8-11,13H2,1H3,(H,19,22).
What are the key properties of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 3485661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).