[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone

C19H18N2O3S2 — CID 97354966

IUPAC[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone
SMILESO=C(c1nc2ccccc2s1)N1CCC[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18N2O3S2/c22-19(18-20-16-10-4-5-11-17(16)25-18)21-12-6-7-14(21)13-26(23,24)15-8-2-1-3-9-15/h1-5,8-11,14H,6-7,12-13H2/t14-/m1/s1
InChIKeyWPIDXZLMIKMQPH-CQSZACIVSA-N
MW386.50 g/mol
LogP3.37
Rot. Bonds4

About [(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone

[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone (PubChem CID 97354966) has the molecular formula C19H18N2O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is [(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone
PubChem CID97354966
Molecular FormulaC19H18N2O3S2
Molecular Weight386.50 g/mol
Exact Mass386.08
IUPAC Name[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone
SMILESO=C(c1nc2ccccc2s1)N1CCC[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18N2O3S2/c22-19(18-20-16-10-4-5-11-17(16)25-18)21-12-6-7-14(21)13-26(23,24)15-8-2-1-3-9-15/h1-5,8-11,14H,6-7,12-13H2/t14-/m1/s1
InChIKeyWPIDXZLMIKMQPH-CQSZACIVSA-N
XLogP3.37
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 71805873
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 90585651
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 90587487
ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate
CID 122143740
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90585694
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 90585652
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 90585577
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-cyclohex-3-en-1-ylmethanone
CID 90585699
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 90585615
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 90585567
[(2S)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 97415016
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 90585599

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone?
The IUPAC name of [(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone (CID 97354966) is [(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone.
What is the SMILES notation for [(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone?
The canonical SMILES for [(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone is O=C(c1nc2ccccc2s1)N1CCC[C@@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone?
The InChIKey is WPIDXZLMIKMQPH-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18N2O3S2/c22-19(18-20-16-10-4-5-11-17(16)25-18)21-12-6-7-14(21)13-26(23,24)15-8-2-1-3-9-15/h1-5,8-11,14H,6-7,12-13H2/t14-/m1/s1.
What are the key properties of [(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone?
[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone has a molecular weight of 386.50 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone is sourced from PubChem (CID 97354966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).