ethyl (3S)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate

C12H17ClN2O4S2 — CID 124853545

IUPACethyl (3S)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](NS(=O)(=O)c2cc(C)c(Cl)s2)C1
InChIInChI=1S/C12H17ClN2O4S2/c1-3-19-12(16)15-5-4-9(7-15)14-21(17,18)10-6-8(2)11(13)20-10/h6,9,14H,3-5,7H2,1-2H3/t9-/m0/s1
InChIKeyVYQSVZADJOJWRJ-VIFPVBQESA-N
MW352.87 g/mol
LogP2.22
Rot. Bonds4

About ethyl (3S)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate

ethyl (3S)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 124853545) has the molecular formula C12H17ClN2O4S2 and a molecular weight of 352.87 g/mol. Its IUPAC name is ethyl (3S)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate
PubChem CID124853545
Molecular FormulaC12H17ClN2O4S2
Molecular Weight352.87 g/mol
Exact Mass352.03
IUPAC Nameethyl (3S)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](NS(=O)(=O)c2cc(C)c(Cl)s2)C1
InChIInChI=1S/C12H17ClN2O4S2/c1-3-19-12(16)15-5-4-9(7-15)14-21(17,18)10-6-8(2)11(13)20-10/h6,9,14H,3-5,7H2,1-2H3/t9-/m0/s1
InChIKeyVYQSVZADJOJWRJ-VIFPVBQESA-N
XLogP2.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3S)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]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

Related Compounds

ethyl (3R)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate
CID 124853544
ethyl 4-[(5-chlorothiophen-2-yl)sulfonylamino]piperidine-1-carboxylate
CID 2815498
N-tert-butyl-4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]piperidine-1-carboxamide
CID 119046095
5-chloro-N-cyclohexyl-4-methylthiophene-2-sulfonamide
CID 103099871
ethyl 4-[(2,4,6-trimethylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945533
ethyl 4-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 35308238
ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 30923060
ethyl 4-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 33170749
ethyl 4-[(4-fluorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945531
ethyl 4-[(4-bromophenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945526
ethyl 4-[(2,5-dichlorothiophene-3-carbonyl)amino]piperidine-1-carboxylate
CID 2815508
N-(1-acetylpyrrolidin-3-yl)-5-methylthiophene-2-sulfonamide
CID 110871416

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (3S)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate (CID 124853545) is ethyl (3S)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate is CCOC(=O)N1CC[C@H](NS(=O)(=O)c2cc(C)c(Cl)s2)C1.
What is the InChIKey of ethyl (3S)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate?
The InChIKey is VYQSVZADJOJWRJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17ClN2O4S2/c1-3-19-12(16)15-5-4-9(7-15)14-21(17,18)10-6-8(2)11(13)20-10/h6,9,14H,3-5,7H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate?
ethyl (3S)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 352.87 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 124853545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).