methyl 4-[(1-benzylpiperidin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylate

C18H23N3O4S — CID 22552058

IUPACmethyl 4-[(1-benzylpiperidin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)c[nH]1
InChIInChI=1S/C18H23N3O4S/c1-25-18(22)17-11-16(12-19-17)26(23,24)20-15-7-9-21(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15,19-20H,7-10,13H2,1H3
InChIKeyKGUJRMNMHLINCS-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.74
Rot. Bonds6

About methyl 4-[(1-benzylpiperidin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylate

methyl 4-[(1-benzylpiperidin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 22552058) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is methyl 4-[(1-benzylpiperidin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1-benzylpiperidin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylate
PubChem CID22552058
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Namemethyl 4-[(1-benzylpiperidin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)c[nH]1
InChIInChI=1S/C18H23N3O4S/c1-25-18(22)17-11-16(12-19-17)26(23,24)20-15-7-9-21(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15,19-20H,7-10,13H2,1H3
InChIKeyKGUJRMNMHLINCS-UHFFFAOYSA-N
XLogP1.74
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1-benzylpiperidin-4-yl)sulfamoyl]-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-[(1-benzylpiperidin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(1-benzylpiperidin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylate (CID 22552058) is methyl 4-[(1-benzylpiperidin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(1-benzylpiperidin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(1-benzylpiperidin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)c[nH]1.
What is the InChIKey of methyl 4-[(1-benzylpiperidin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is KGUJRMNMHLINCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-25-18(22)17-11-16(12-19-17)26(23,24)20-15-7-9-21(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15,19-20H,7-10,13H2,1H3.
What are the key properties of methyl 4-[(1-benzylpiperidin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylate?
methyl 4-[(1-benzylpiperidin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-benzylpiperidin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 22552058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).