1-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C14H19N3O3S2 — CID 135096527

IUPAC1-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(c2nc3ccccc3s2)C[C@@H]1O
InChIInChI=1S/C14H19N3O3S2/c1-16(2)22(19,20)9-10-7-17(8-12(10)18)14-15-11-5-3-4-6-13(11)21-14/h3-6,10,12,18H,7-9H2,1-2H3/t10-,12-/m0/s1
InChIKeyNRSXEAYVYUDAHS-JQWIXIFHSA-N
MW341.46 g/mol
LogP0.98
Rot. Bonds4

About 1-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 135096527) has the molecular formula C14H19N3O3S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID135096527
Molecular FormulaC14H19N3O3S2
Molecular Weight341.46 g/mol
Exact Mass341.09
IUPAC Name1-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(c2nc3ccccc3s2)C[C@@H]1O
InChIInChI=1S/C14H19N3O3S2/c1-16(2)22(19,20)9-10-7-17(8-12(10)18)14-15-11-5-3-4-6-13(11)21-14/h3-6,10,12,18H,7-9H2,1-2H3/t10-,12-/m0/s1
InChIKeyNRSXEAYVYUDAHS-JQWIXIFHSA-N
XLogP0.98
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714740
1-[(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697273
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
1-[(3R,4S)-1-(4,6-dimethylquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134705951
1-(1,3-benzothiazol-2-yl)-N-propylazetidine-3-carboxamide
CID 90603975
1-[(3R,4S)-4-hydroxy-1-(4-oxo-3H-quinazoline-2-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 137293752
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate
CID 90606878
2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole
CID 129479789
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
1-[(3R,4S)-1-(6-chloroquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134698620
1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-propan-2-ylsulfonylphenyl)acetate
CID 71796045

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 135096527) is 1-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(c2nc3ccccc3s2)C[C@@H]1O.
What is the InChIKey of 1-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is NRSXEAYVYUDAHS-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H19N3O3S2/c1-16(2)22(19,20)9-10-7-17(8-12(10)18)14-15-11-5-3-4-6-13(11)21-14/h3-6,10,12,18H,7-9H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of 1-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 341.46 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 135096527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).