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

C12H17ClN2O4S2 — CID 124853544

IUPACethyl (3R)-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-/m1/s1
InChIKeyVYQSVZADJOJWRJ-SECBINFHSA-N
MW352.87 g/mol
LogP2.22
Rot. Bonds4

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

ethyl (3R)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 124853544) has the molecular formula C12H17ClN2O4S2 and a molecular weight of 352.87 g/mol. Its IUPAC name is ethyl (3R)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate
PubChem CID124853544
Molecular FormulaC12H17ClN2O4S2
Molecular Weight352.87 g/mol
Exact Mass352.03
IUPAC Nameethyl (3R)-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-/m1/s1
InChIKeyVYQSVZADJOJWRJ-SECBINFHSA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (3R)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate (CID 124853544) is ethyl (3R)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (3R)-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 (3R)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate?
The InChIKey is VYQSVZADJOJWRJ-SECBINFHSA-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-/m1/s1.
What are the key properties of ethyl (3R)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate?
ethyl (3R)-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 (3R)-3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 124853544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).