ethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C23H32N2O6S — CID 42674558

IUPACethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(CCCOC)S(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C23H32N2O6S/c1-7-31-23(27)21-16(3)20(17(4)24-21)22(26)18(5)25(13-8-14-30-6)32(28,29)19-11-9-15(2)10-12-19/h9-12,18,24H,7-8,13-14H2,1-6H3
InChIKeyYCYQFACPJYZRDL-UHFFFAOYSA-N
MW464.58 g/mol
LogP3.42
Rot. Bonds11

About ethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42674558) has the molecular formula C23H32N2O6S and a molecular weight of 464.58 g/mol. Its IUPAC name is ethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42674558
Molecular FormulaC23H32N2O6S
Molecular Weight464.58 g/mol
Exact Mass464.20
IUPAC Nameethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(CCCOC)S(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C23H32N2O6S/c1-7-31-23(27)21-16(3)20(17(4)24-21)22(26)18(5)25(13-8-14-30-6)32(28,29)19-11-9-15(2)10-12-19/h9-12,18,24H,7-8,13-14H2,1-6H3
InChIKeyYCYQFACPJYZRDL-UHFFFAOYSA-N
XLogP3.42
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674823
ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141446
methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141887
ethyl 4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822575
ethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141252
ethyl 4-[2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822503
ethyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674413
ethyl 4-[(2S)-2-[furan-2-carbonyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141251
ethyl 4-[(2S)-2-[2-methoxyethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93139955
ethyl 4-[(2R)-2-[2-methoxyethyl(propan-2-ylcarbamoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93140008
methyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145580
ethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46130587

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42674558) is ethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(CCCOC)S(=O)(=O)c2ccc(C)cc2)c1C.
What is the InChIKey of ethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is YCYQFACPJYZRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O6S/c1-7-31-23(27)21-16(3)20(17(4)24-21)22(26)18(5)25(13-8-14-30-6)32(28,29)19-11-9-15(2)10-12-19/h9-12,18,24H,7-8,13-14H2,1-6H3.
What are the key properties of ethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 464.58 g/mol, XLogP of 3.42, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42674558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).