methyl 5-[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H29N3O6S — CID 42919151

IUPACmethyl 5-[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOc1ccc(NC(C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H29N3O6S/c1-8-30-16-10-9-15(11-17(16)31(27,28)24(5)6)22-14(4)20(25)19-12(2)18(13(3)23-19)21(26)29-7/h9-11,14,22-23H,8H2,1-7H3
InChIKeyKGLOXEJFMHKFMZ-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.75
Rot. Bonds9

About methyl 5-[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 42919151) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is methyl 5-[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID42919151
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Namemethyl 5-[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOc1ccc(NC(C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H29N3O6S/c1-8-30-16-10-9-15(11-17(16)31(27,28)24(5)6)22-14(4)20(25)19-12(2)18(13(3)23-19)21(26)29-7/h9-11,14,22-23H,8H2,1-7H3
InChIKeyKGLOXEJFMHKFMZ-UHFFFAOYSA-N
XLogP2.75
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25394416
propan-2-yl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26816678
ethyl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17414941
ethyl 5-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42025091
methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515202
ethyl 4-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 17492838
methyl 5-[2-(4-acetamido-3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 24614962
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-2-(methylamino)acetamide
CID 119693183
ethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4964177
ethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41260449
(2S)-2-amino-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]propanamide
CID 119273214
methyl 5-[2-(5-chloro-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4876296

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 42919151) is methyl 5-[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOc1ccc(NC(C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1S(=O)(=O)N(C)C.
What is the InChIKey of methyl 5-[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KGLOXEJFMHKFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-8-30-16-10-9-15(11-17(16)31(27,28)24(5)6)22-14(4)20(25)19-12(2)18(13(3)23-19)21(26)29-7/h9-11,14,22-23H,8H2,1-7H3.
What are the key properties of methyl 5-[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 451.55 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 42919151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).