methyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-1H-pyrrole-2-carboxylate

C18H23FN4O4S — CID 22552123

IUPACmethyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCCN2CCN(c3ccccc3F)CC2)c[nH]1
InChIInChI=1S/C18H23FN4O4S/c1-27-18(24)16-12-14(13-20-16)28(25,26)21-6-7-22-8-10-23(11-9-22)17-5-3-2-4-15(17)19/h2-5,12-13,20-21H,6-11H2,1H3
InChIKeyRWDZGGHKLCEAHB-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.04
Rot. Bonds7

About methyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-1H-pyrrole-2-carboxylate

methyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 22552123) has the molecular formula C18H23FN4O4S and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-1H-pyrrole-2-carboxylate
PubChem CID22552123
Molecular FormulaC18H23FN4O4S
Molecular Weight410.47 g/mol
Exact Mass410.14
IUPAC Namemethyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCCN2CCN(c3ccccc3F)CC2)c[nH]1
InChIInChI=1S/C18H23FN4O4S/c1-27-18(24)16-12-14(13-20-16)28(25,26)21-6-7-22-8-10-23(11-9-22)17-5-3-2-4-15(17)19/h2-5,12-13,20-21H,6-11H2,1H3
InChIKeyRWDZGGHKLCEAHB-UHFFFAOYSA-N
XLogP1.04
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-1H-pyrrole-2-carboxylate (CID 22552123) is methyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NCCN2CCN(c3ccccc3F)CC2)c[nH]1.
What is the InChIKey of methyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is RWDZGGHKLCEAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O4S/c1-27-18(24)16-12-14(13-20-16)28(25,26)21-6-7-22-8-10-23(11-9-22)17-5-3-2-4-15(17)19/h2-5,12-13,20-21H,6-11H2,1H3.
What are the key properties of methyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-1H-pyrrole-2-carboxylate?
methyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylsulfamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 22552123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).