ethyl 4-[2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C26H31N3O7S — CID 42800610

IUPACethyl 4-[2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c(C)n1CC
InChIInChI=1S/C26H31N3O7S/c1-6-29-18(4)24(17(3)25(29)26(32)35-7-2)23(31)16-28(15-21-9-8-14-36-21)37(33,34)22-12-10-20(11-13-22)27-19(5)30/h8-14H,6-7,15-16H2,1-5H3,(H,27,30)
InChIKeyHQNVSBACPZCVSE-UHFFFAOYSA-N
MW529.62 g/mol
LogP3.93
Rot. Bonds11

About ethyl 4-[2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

ethyl 4-[2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42800610) has the molecular formula C26H31N3O7S and a molecular weight of 529.62 g/mol. Its IUPAC name is ethyl 4-[2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42800610
Molecular FormulaC26H31N3O7S
Molecular Weight529.62 g/mol
Exact Mass529.19
IUPAC Nameethyl 4-[2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c(C)n1CC
InChIInChI=1S/C26H31N3O7S/c1-6-29-18(4)24(17(3)25(29)26(32)35-7-2)23(31)16-28(15-21-9-8-14-36-21)37(33,34)22-12-10-20(11-13-22)27-19(5)30/h8-14H,6-7,15-16H2,1-5H3,(H,27,30)
InChIKeyHQNVSBACPZCVSE-UHFFFAOYSA-N
XLogP3.93
TPSA127.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-[benzenesulfonyl(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672535
methyl 1-ethyl-4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42678014
methyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42800594
ethyl 1-ethyl-4-[2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42674535
ethyl 4-[2-[benzoyl(furan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674882
methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42678034
2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 16545227
methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 93144641
N-(4-tert-butylphenyl)-2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetamide
CID 2415373
2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 24567615
ethyl 4-[2-[benzenesulfonyl(ethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679865
2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768145

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 42800610) is ethyl 4-[2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c(C)n1CC.
What is the InChIKey of ethyl 4-[2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is HQNVSBACPZCVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O7S/c1-6-29-18(4)24(17(3)25(29)26(32)35-7-2)23(31)16-28(15-21-9-8-14-36-21)37(33,34)22-12-10-20(11-13-22)27-19(5)30/h8-14H,6-7,15-16H2,1-5H3,(H,27,30).
What are the key properties of ethyl 4-[2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
ethyl 4-[2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 529.62 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42800610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).