1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C15H22N2O4S2 — CID 134702776

IUPAC1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCSc1ccc(C(=O)N2C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C2)cc1
InChIInChI=1S/C15H22N2O4S2/c1-16(2)23(20,21)10-12-8-17(9-14(12)18)15(19)11-4-6-13(22-3)7-5-11/h4-7,12,14,18H,8-10H2,1-3H3/t12-,14+/m0/s1
InChIKeyROYIARFCSCSLIY-GXTWGEPZSA-N
MW358.49 g/mol
LogP0.73
Rot. Bonds5

About 1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134702776) has the molecular formula C15H22N2O4S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134702776
Molecular FormulaC15H22N2O4S2
Molecular Weight358.49 g/mol
Exact Mass358.10
IUPAC Name1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCSc1ccc(C(=O)N2C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C2)cc1
InChIInChI=1S/C15H22N2O4S2/c1-16(2)23(20,21)10-12-8-17(9-14(12)18)15(19)11-4-6-13(22-3)7-5-11/h4-7,12,14,18H,8-10H2,1-3H3/t12-,14+/m0/s1
InChIKeyROYIARFCSCSLIY-GXTWGEPZSA-N
XLogP0.73
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,4R)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134711471
1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134705363
1-[(3R,4S)-4-hydroxy-1-(2,4,5-trifluorobenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134706591
1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134698952
1-[(3R,4R)-4-hydroxy-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134698775
1-[(3R,4S)-4-hydroxy-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714471
1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697538
1-[(3R,4R)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 135113927
1-[(3R,4S)-4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 135095874
5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122119170
1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134704035
1-[(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714311

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134702776) is 1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CSc1ccc(C(=O)N2C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C2)cc1.
What is the InChIKey of 1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is ROYIARFCSCSLIY-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H22N2O4S2/c1-16(2)23(20,21)10-12-8-17(9-14(12)18)15(19)11-4-6-13(22-3)7-5-11/h4-7,12,14,18H,8-10H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 358.49 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134702776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).