N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide

C21H23N3O3S2 — CID 41153110

IUPACN-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide
SMILESCc1ccccc1N(CC(=O)N1CCC[C@@H]1c1nc2ccccc2s1)S(C)(=O)=O
InChIInChI=1S/C21H23N3O3S2/c1-15-8-3-5-10-17(15)24(29(2,26)27)14-20(25)23-13-7-11-18(23)21-22-16-9-4-6-12-19(16)28-21/h3-6,8-10,12,18H,7,11,13-14H2,1-2H3/t18-/m1/s1
InChIKeyZUFGJRTXVOCCIR-GOSISDBHSA-N
MW429.57 g/mol
LogP3.73
Rot. Bonds5

About N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide

N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide (PubChem CID 41153110) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide
PubChem CID41153110
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC NameN-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide
SMILESCc1ccccc1N(CC(=O)N1CCC[C@@H]1c1nc2ccccc2s1)S(C)(=O)=O
InChIInChI=1S/C21H23N3O3S2/c1-15-8-3-5-10-17(15)24(29(2,26)27)14-20(25)23-13-7-11-18(23)21-22-16-9-4-6-12-19(16)28-21/h3-6,8-10,12,18H,7,11,13-14H2,1-2H3/t18-/m1/s1
InChIKeyZUFGJRTXVOCCIR-GOSISDBHSA-N
XLogP3.73
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 31791685
N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-chloro-N-methylthiophene-2-sulfonamide
CID 25439511
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 4881047
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 134005126
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 40875998
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119829476
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide?
The IUPAC name of N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide (CID 41153110) is N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide is Cc1ccccc1N(CC(=O)N1CCC[C@@H]1c1nc2ccccc2s1)S(C)(=O)=O.
What is the InChIKey of N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide?
The InChIKey is ZUFGJRTXVOCCIR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-15-8-3-5-10-17(15)24(29(2,26)27)14-20(25)23-13-7-11-18(23)21-22-16-9-4-6-12-19(16)28-21/h3-6,8-10,12,18H,7,11,13-14H2,1-2H3/t18-/m1/s1.
What are the key properties of N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide?
N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide has a molecular weight of 429.57 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide is sourced from PubChem (CID 41153110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).