[1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

C20H27N3O6S — CID 55463014

IUPAC[1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OC(C)C(=O)Nc2ccccc2OC)n(C)c1
InChIInChI=1S/C20H27N3O6S/c1-6-23(7-2)30(26,27)15-12-17(22(4)13-15)20(25)29-14(3)19(24)21-16-10-8-9-11-18(16)28-5/h8-14H,6-7H2,1-5H3,(H,21,24)
InChIKeyBXALCMOCNCIGSG-UHFFFAOYSA-N
MW437.52 g/mol
LogP2.25
Rot. Bonds9

About [1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

[1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (PubChem CID 55463014) has the molecular formula C20H27N3O6S and a molecular weight of 437.52 g/mol. Its IUPAC name is [1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
PubChem CID55463014
Molecular FormulaC20H27N3O6S
Molecular Weight437.52 g/mol
Exact Mass437.16
IUPAC Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OC(C)C(=O)Nc2ccccc2OC)n(C)c1
InChIInChI=1S/C20H27N3O6S/c1-6-23(7-2)30(26,27)15-12-17(22(4)13-15)20(25)29-14(3)19(24)21-16-10-8-9-11-18(16)28-5/h8-14H,6-7H2,1-5H3,(H,21,24)
InChIKeyBXALCMOCNCIGSG-UHFFFAOYSA-N
XLogP2.25
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 46648554
4-(diethylsulfamoyl)-N-[1-(2-methoxyphenyl)ethyl]-N,1-dimethylpyrrole-2-carboxamide
CID 43060756
4-(diethylsulfamoyl)-1-methyl-N-[2-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide
CID 34162390
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505819
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2635372
[2-(difluoromethoxy)phenyl]methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 46544901
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 55314600
(2R)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-(4-methoxyphenoxy)propanamide
CID 41477177
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-(4-ethylphenoxy)propanamide
CID 53266077
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-(4-fluorophenoxy)propanamide
CID 43000311
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 6915026
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] propanoate
CID 7851261

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (CID 55463014) is [1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is CCN(CC)S(=O)(=O)c1cc(C(=O)OC(C)C(=O)Nc2ccccc2OC)n(C)c1.
What is the InChIKey of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is BXALCMOCNCIGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6S/c1-6-23(7-2)30(26,27)15-12-17(22(4)13-15)20(25)29-14(3)19(24)21-16-10-8-9-11-18(16)28-5/h8-14H,6-7H2,1-5H3,(H,21,24).
What are the key properties of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 55463014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).