ethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H29N3O6S — CID 25394416

IUPACethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Nc2ccc(OC)c(S(=O)(=O)N(C)C)c2)c1C
InChIInChI=1S/C21H29N3O6S/c1-8-30-21(26)18-12(2)19(23-13(18)3)20(25)14(4)22-15-9-10-16(29-7)17(11-15)31(27,28)24(5)6/h9-11,14,22-23H,8H2,1-7H3/t14-/m1/s1
InChIKeyIXAXDBLPABZSNR-CQSZACIVSA-N
MW451.55 g/mol
LogP2.75
Rot. Bonds9

About ethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 25394416) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID25394416
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Nameethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Nc2ccc(OC)c(S(=O)(=O)N(C)C)c2)c1C
InChIInChI=1S/C21H29N3O6S/c1-8-30-21(26)18-12(2)19(23-13(18)3)20(25)14(4)22-15-9-10-16(29-7)17(11-15)31(27,28)24(5)6/h9-11,14,22-23H,8H2,1-7H3/t14-/m1/s1
InChIKeyIXAXDBLPABZSNR-CQSZACIVSA-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

methyl 5-[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42919151
ethyl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17414941
ethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4964177
ethyl 5-[(2R)-2-(2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986611
propan-2-yl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26816678
ethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41260449
ethyl 5-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42025091
ethyl 2,4-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]-1H-pyrrole-3-carboxylate
CID 32976167
ethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8805585
ethyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515189
ethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16518430
ethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate
CID 7937453

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 25394416) is ethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Nc2ccc(OC)c(S(=O)(=O)N(C)C)c2)c1C.
What is the InChIKey of ethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is IXAXDBLPABZSNR-CQSZACIVSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-8-30-21(26)18-12(2)19(23-13(18)3)20(25)14(4)22-15-9-10-16(29-7)17(11-15)31(27,28)24(5)6/h9-11,14,22-23H,8H2,1-7H3/t14-/m1/s1.
What are the key properties of ethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]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 ethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 25394416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).