(2R)-1-(3-chlorophenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide

C22H22ClN3O3S2 — CID 50831240

IUPAC(2R)-1-(3-chlorophenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1csc(-c2ccccc2)n1)[C@H]1CCCN1S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H22ClN3O3S2/c23-17-8-4-9-19(14-17)31(28,29)26-13-5-10-20(26)21(27)24-12-11-18-15-30-22(25-18)16-6-2-1-3-7-16/h1-4,6-9,14-15,20H,5,10-13H2,(H,24,27)/t20-/m1/s1
InChIKeyWRMLTAOYKMWSRV-HXUWFJFHSA-N
MW476.02 g/mol
LogP3.98
Rot. Bonds7

About (2R)-1-(3-chlorophenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide

(2R)-1-(3-chlorophenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 50831240) has the molecular formula C22H22ClN3O3S2 and a molecular weight of 476.02 g/mol. Its IUPAC name is (2R)-1-(3-chlorophenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(3-chlorophenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID50831240
Molecular FormulaC22H22ClN3O3S2
Molecular Weight476.02 g/mol
Exact Mass475.08
IUPAC Name(2R)-1-(3-chlorophenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1csc(-c2ccccc2)n1)[C@H]1CCCN1S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H22ClN3O3S2/c23-17-8-4-9-19(14-17)31(28,29)26-13-5-10-20(26)21(27)24-12-11-18-15-30-22(25-18)16-6-2-1-3-7-16/h1-4,6-9,14-15,20H,5,10-13H2,(H,24,27)/t20-/m1/s1
InChIKeyWRMLTAOYKMWSRV-HXUWFJFHSA-N
XLogP3.98
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-chlorophenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(3-chlorophenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide (CID 50831240) is (2R)-1-(3-chlorophenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(3-chlorophenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(3-chlorophenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide is O=C(NCCc1csc(-c2ccccc2)n1)[C@H]1CCCN1S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of (2R)-1-(3-chlorophenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is WRMLTAOYKMWSRV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22ClN3O3S2/c23-17-8-4-9-19(14-17)31(28,29)26-13-5-10-20(26)21(27)24-12-11-18-15-30-22(25-18)16-6-2-1-3-7-16/h1-4,6-9,14-15,20H,5,10-13H2,(H,24,27)/t20-/m1/s1.
What are the key properties of (2R)-1-(3-chlorophenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
(2R)-1-(3-chlorophenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 476.02 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-chlorophenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50831240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).