ethyl 5-[2-[3-[(4-acetamidophenyl)sulfonylamino]propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H27N3O8S — CID 4843693

IUPACethyl 5-[2-[3-[(4-acetamidophenyl)sulfonylamino]propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)c1C
InChIInChI=1S/C22H27N3O8S/c1-5-32-22(29)20-13(2)21(24-14(20)3)18(27)12-33-19(28)10-11-23-34(30,31)17-8-6-16(7-9-17)25-15(4)26/h6-9,23-24H,5,10-12H2,1-4H3,(H,25,26)
InChIKeyNFNCBZQCFQUDBZ-UHFFFAOYSA-N
MW493.54 g/mol
LogP1.86
Rot. Bonds11

About ethyl 5-[2-[3-[(4-acetamidophenyl)sulfonylamino]propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[3-[(4-acetamidophenyl)sulfonylamino]propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 4843693) has the molecular formula C22H27N3O8S and a molecular weight of 493.54 g/mol. Its IUPAC name is ethyl 5-[2-[3-[(4-acetamidophenyl)sulfonylamino]propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[3-[(4-acetamidophenyl)sulfonylamino]propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID4843693
Molecular FormulaC22H27N3O8S
Molecular Weight493.54 g/mol
Exact Mass493.15
IUPAC Nameethyl 5-[2-[3-[(4-acetamidophenyl)sulfonylamino]propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)c1C
InChIInChI=1S/C22H27N3O8S/c1-5-32-22(29)20-13(2)21(24-14(20)3)18(27)12-33-19(28)10-11-23-34(30,31)17-8-6-16(7-9-17)25-15(4)26/h6-9,23-24H,5,10-12H2,1-4H3,(H,25,26)
InChIKeyNFNCBZQCFQUDBZ-UHFFFAOYSA-N
XLogP1.86
TPSA160.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[3-[(4-acetamidophenyl)sulfonylamino]propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[3-[(4-acetamidophenyl)sulfonylamino]propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 4843693) is ethyl 5-[2-[3-[(4-acetamidophenyl)sulfonylamino]propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[3-[(4-acetamidophenyl)sulfonylamino]propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[3-[(4-acetamidophenyl)sulfonylamino]propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)c1C.
What is the InChIKey of ethyl 5-[2-[3-[(4-acetamidophenyl)sulfonylamino]propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is NFNCBZQCFQUDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O8S/c1-5-32-22(29)20-13(2)21(24-14(20)3)18(27)12-33-19(28)10-11-23-34(30,31)17-8-6-16(7-9-17)25-15(4)26/h6-9,23-24H,5,10-12H2,1-4H3,(H,25,26).
What are the key properties of ethyl 5-[2-[3-[(4-acetamidophenyl)sulfonylamino]propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[3-[(4-acetamidophenyl)sulfonylamino]propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 1.86, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[3-[(4-acetamidophenyl)sulfonylamino]propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 4843693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).