2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole

C17H14Cl2N2O2S2 — CID 40819293

IUPAC2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C17H14Cl2N2O2S2/c18-11-8-12(19)10-13(9-11)25(22,23)21-7-3-5-15(21)17-20-14-4-1-2-6-16(14)24-17/h1-2,4,6,8-10,15H,3,5,7H2/t15-/m1/s1
InChIKeyDCANLZZDWGBFHM-OAHLLOKOSA-N
MW413.35 g/mol
LogP5.13
Rot. Bonds3

About 2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole

2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole (PubChem CID 40819293) has the molecular formula C17H14Cl2N2O2S2 and a molecular weight of 413.35 g/mol. Its IUPAC name is 2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
PubChem CID40819293
Molecular FormulaC17H14Cl2N2O2S2
Molecular Weight413.35 g/mol
Exact Mass411.99
IUPAC Name2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C17H14Cl2N2O2S2/c18-11-8-12(19)10-13(9-11)25(22,23)21-7-3-5-15(21)17-20-14-4-1-2-6-16(14)24-17/h1-2,4,6,8-10,15H,3,5,7H2/t15-/m1/s1
InChIKeyDCANLZZDWGBFHM-OAHLLOKOSA-N
XLogP5.13
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 3825006
5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 8799091
2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 40746757
2-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 125001964
2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 18270059
2-[1-(2-methoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 51249614
2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 55435590
2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1430712
5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 24511540
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 55329074
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole (CID 40819293) is 2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole is O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of 2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole?
The InChIKey is DCANLZZDWGBFHM-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2S2/c18-11-8-12(19)10-13(9-11)25(22,23)21-7-3-5-15(21)17-20-14-4-1-2-6-16(14)24-17/h1-2,4,6,8-10,15H,3,5,7H2/t15-/m1/s1.
What are the key properties of 2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole?
2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole has a molecular weight of 413.35 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 40819293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).