benzyl (3S)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate

C19H24N2O4S2 — CID 124736214

IUPACbenzyl (3S)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate
SMILESCCc1ccc(CNS(=O)(=O)[C@H]2CCN(C(=O)OCc3ccccc3)C2)s1
InChIInChI=1S/C19H24N2O4S2/c1-2-16-8-9-17(26-16)12-20-27(23,24)18-10-11-21(13-18)19(22)25-14-15-6-4-3-5-7-15/h3-9,18,20H,2,10-14H2,1H3/t18-/m0/s1
InChIKeyOVVKFYRMZLCNEC-SFHVURJKSA-N
MW408.55 g/mol
LogP3.14
Rot. Bonds7

About benzyl (3S)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate

benzyl (3S)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate (PubChem CID 124736214) has the molecular formula C19H24N2O4S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is benzyl (3S)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate
PubChem CID124736214
Molecular FormulaC19H24N2O4S2
Molecular Weight408.55 g/mol
Exact Mass408.12
IUPAC Namebenzyl (3S)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate
SMILESCCc1ccc(CNS(=O)(=O)[C@H]2CCN(C(=O)OCc3ccccc3)C2)s1
InChIInChI=1S/C19H24N2O4S2/c1-2-16-8-9-17(26-16)12-20-27(23,24)18-10-11-21(13-18)19(22)25-14-15-6-4-3-5-7-15/h3-9,18,20H,2,10-14H2,1H3/t18-/m0/s1
InChIKeyOVVKFYRMZLCNEC-SFHVURJKSA-N
XLogP3.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (3S)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-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 benzyl (3S)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate (CID 124736214) is benzyl (3S)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate is CCc1ccc(CNS(=O)(=O)[C@H]2CCN(C(=O)OCc3ccccc3)C2)s1.
What is the InChIKey of benzyl (3S)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate?
The InChIKey is OVVKFYRMZLCNEC-SFHVURJKSA-N. The full InChI is InChI=1S/C19H24N2O4S2/c1-2-16-8-9-17(26-16)12-20-27(23,24)18-10-11-21(13-18)19(22)25-14-15-6-4-3-5-7-15/h3-9,18,20H,2,10-14H2,1H3/t18-/m0/s1.
What are the key properties of benzyl (3S)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate?
benzyl (3S)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate has a molecular weight of 408.55 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 124736214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).