(2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide

C24H20ClN3O3S2 — CID 40878885

IUPAC(2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2ccccc2s1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3O3S2/c25-16-11-13-17(14-12-16)33(30,31)28-15-5-9-21(28)23(29)26-19-7-2-1-6-18(19)24-27-20-8-3-4-10-22(20)32-24/h1-4,6-8,10-14,21H,5,9,15H2,(H,26,29)/t21-/m1/s1
InChIKeyTVLOCWHSLXUVRO-OAQYLSRUSA-N
MW498.03 g/mol
LogP5.41
Rot. Bonds5

About (2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide

(2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 40878885) has the molecular formula C24H20ClN3O3S2 and a molecular weight of 498.03 g/mol. Its IUPAC name is (2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID40878885
Molecular FormulaC24H20ClN3O3S2
Molecular Weight498.03 g/mol
Exact Mass497.06
IUPAC Name(2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2ccccc2s1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3O3S2/c25-16-11-13-17(14-12-16)33(30,31)28-15-5-9-21(28)23(29)26-19-7-2-1-6-18(19)24-27-20-8-3-4-10-22(20)32-24/h1-4,6-8,10-14,21H,5,9,15H2,(H,26,29)/t21-/m1/s1
InChIKeyTVLOCWHSLXUVRO-OAQYLSRUSA-N
XLogP5.41
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40860794
N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827643
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 136623743
1-(4-chlorophenyl)sulfonyl-N-(2-ethylphenyl)pyrrolidine-2-carboxamide
CID 84834429
1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16827796
1-(4-chlorophenyl)sulfonyl-N-(2-methylphenyl)piperidine-2-carboxamide
CID 50762317
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4549252
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide
CID 121041109
1,3-benzothiazol-2-ylmethyl (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2429308
(2R)-N-(5-chloro-2-hydroxyphenyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 8795140
1-(4-chlorophenyl)sulfonyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 16827760
(2R)-1-(4-chlorophenyl)sulfonyl-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide
CID 1143211

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 40878885) is (2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(Nc1ccccc1-c1nc2ccccc2s1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is TVLOCWHSLXUVRO-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H20ClN3O3S2/c25-16-11-13-17(14-12-16)33(30,31)28-15-5-9-21(28)23(29)26-19-7-2-1-6-18(19)24-27-20-8-3-4-10-22(20)32-24/h1-4,6-8,10-14,21H,5,9,15H2,(H,26,29)/t21-/m1/s1.
What are the key properties of (2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 498.03 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 40878885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).