1-[(3R,4S)-1-(6-chloroquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C16H20ClN3O3S — CID 134698620

IUPAC1-[(3R,4S)-1-(6-chloroquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(c2ccc3cc(Cl)ccc3n2)C[C@H]1O
InChIInChI=1S/C16H20ClN3O3S/c1-19(2)24(22,23)10-12-8-20(9-15(12)21)16-6-3-11-7-13(17)4-5-14(11)18-16/h3-7,12,15,21H,8-10H2,1-2H3/t12-,15+/m0/s1
InChIKeyXPNPNVABLNVWRI-SWLSCSKDSA-N
MW369.87 g/mol
LogP1.58
Rot. Bonds4

About 1-[(3R,4S)-1-(6-chloroquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-1-(6-chloroquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134698620) has the molecular formula C16H20ClN3O3S and a molecular weight of 369.87 g/mol. Its IUPAC name is 1-[(3R,4S)-1-(6-chloroquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-1-(6-chloroquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134698620
Molecular FormulaC16H20ClN3O3S
Molecular Weight369.87 g/mol
Exact Mass369.09
IUPAC Name1-[(3R,4S)-1-(6-chloroquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(c2ccc3cc(Cl)ccc3n2)C[C@H]1O
InChIInChI=1S/C16H20ClN3O3S/c1-19(2)24(22,23)10-12-8-20(9-15(12)21)16-6-3-11-7-13(17)4-5-14(11)18-16/h3-7,12,15,21H,8-10H2,1-2H3/t12-,15+/m0/s1
InChIKeyXPNPNVABLNVWRI-SWLSCSKDSA-N
XLogP1.58
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-(6-chloroquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-1-(6-chloroquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134698620) is 1-[(3R,4S)-1-(6-chloroquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-1-(6-chloroquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-1-(6-chloroquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(c2ccc3cc(Cl)ccc3n2)C[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-1-(6-chloroquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is XPNPNVABLNVWRI-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H20ClN3O3S/c1-19(2)24(22,23)10-12-8-20(9-15(12)21)16-6-3-11-7-13(17)4-5-14(11)18-16/h3-7,12,15,21H,8-10H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of 1-[(3R,4S)-1-(6-chloroquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-1-(6-chloroquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 369.87 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-(6-chloroquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134698620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).