methyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C19H24N2O5S — CID 42673066

IUPACmethyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCN(CC(=O)c1c(C)[nH]c(C(=O)OC)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H24N2O5S/c1-5-11-21(27(24,25)15-9-7-6-8-10-15)12-16(22)17-13(2)18(19(23)26-4)20-14(17)3/h6-10,20H,5,11-12H2,1-4H3
InChIKeyOMWJOAFFJSDCEB-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.70
Rot. Bonds8

About methyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42673066) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is methyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42673066
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Namemethyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCN(CC(=O)c1c(C)[nH]c(C(=O)OC)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H24N2O5S/c1-5-11-21(27(24,25)15-9-7-6-8-10-15)12-16(22)17-13(2)18(19(23)26-4)20-14(17)3/h6-10,20H,5,11-12H2,1-4H3
InChIKeyOMWJOAFFJSDCEB-UHFFFAOYSA-N
XLogP2.70
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-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-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42673066) is methyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCCN(CC(=O)c1c(C)[nH]c(C(=O)OC)c1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is OMWJOAFFJSDCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-5-11-21(27(24,25)15-9-7-6-8-10-15)12-16(22)17-13(2)18(19(23)26-4)20-14(17)3/h6-10,20H,5,11-12H2,1-4H3.
What are the key properties of methyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42673066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).