ethyl 4-[2-[cyclopropyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

C23H28N2O5S — CID 46130659

IUPACethyl 4-[2-[cyclopropyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(C2CC2)S(=O)(=O)/C=C/c2ccccc2)c(C)n1C
InChIInChI=1S/C23H28N2O5S/c1-5-30-23(27)22-16(2)21(17(3)24(22)4)20(26)15-25(19-11-12-19)31(28,29)14-13-18-9-7-6-8-10-18/h6-10,13-14,19H,5,11-12,15H2,1-4H3/b14-13+
InChIKeyPCPRWSASZXNMQF-BUHFOSPRSA-N
MW444.55 g/mol
LogP3.47
Rot. Bonds9

About ethyl 4-[2-[cyclopropyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-[2-[cyclopropyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 46130659) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is ethyl 4-[2-[cyclopropyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[cyclopropyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID46130659
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Nameethyl 4-[2-[cyclopropyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(C2CC2)S(=O)(=O)/C=C/c2ccccc2)c(C)n1C
InChIInChI=1S/C23H28N2O5S/c1-5-30-23(27)22-16(2)21(17(3)24(22)4)20(26)15-25(19-11-12-19)31(28,29)14-13-18-9-7-6-8-10-18/h6-10,13-14,19H,5,11-12,15H2,1-4H3/b14-13+
InChIKeyPCPRWSASZXNMQF-BUHFOSPRSA-N
XLogP3.47
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[cyclopropyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[cyclohexyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 46130676
ethyl 4-[2-[benzoyl(cyclopropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42800329
methyl 4-[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677093
methyl 4-[2-[benzoyl(cyclopropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675895
ethyl 4-[2-[cyclopropyl(octanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130264
ethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42672737
methyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677095
ethyl 4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42822168
ethyl 4-[2-[cyclopentanecarbonyl(propyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42670598
ethyl 4-[2-[benzoyl(2-morpholin-4-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42822107
ethyl 1,3,5-trimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate
CID 42671223
ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42672749

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[cyclopropyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[cyclopropyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 46130659) is ethyl 4-[2-[cyclopropyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[cyclopropyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[cyclopropyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)CN(C2CC2)S(=O)(=O)/C=C/c2ccccc2)c(C)n1C.
What is the InChIKey of ethyl 4-[2-[cyclopropyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is PCPRWSASZXNMQF-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-5-30-23(27)22-16(2)21(17(3)24(22)4)20(26)15-25(19-11-12-19)31(28,29)14-13-18-9-7-6-8-10-18/h6-10,13-14,19H,5,11-12,15H2,1-4H3/b14-13+.
What are the key properties of ethyl 4-[2-[cyclopropyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-[2-[cyclopropyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 444.55 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[cyclopropyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 46130659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).