1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C17H20FN3O4S — CID 134697538

IUPAC1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccc3cccc(F)c3n2)C[C@H]1O
InChIInChI=1S/C17H20FN3O4S/c1-20(2)26(24,25)10-12-8-21(9-15(12)22)17(23)14-7-6-11-4-3-5-13(18)16(11)19-14/h3-7,12,15,22H,8-10H2,1-2H3/t12-,15+/m0/s1
InChIKeySUOQKAXIWDZZBH-SWLSCSKDSA-N
MW381.43 g/mol
LogP0.70
Rot. Bonds4

About 1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134697538) has the molecular formula C17H20FN3O4S and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134697538
Molecular FormulaC17H20FN3O4S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Name1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccc3cccc(F)c3n2)C[C@H]1O
InChIInChI=1S/C17H20FN3O4S/c1-20(2)26(24,25)10-12-8-21(9-15(12)22)17(23)14-7-6-11-4-3-5-13(18)16(11)19-14/h3-7,12,15,22H,8-10H2,1-2H3/t12-,15+/m0/s1
InChIKeySUOQKAXIWDZZBH-SWLSCSKDSA-N
XLogP0.70
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 50.70
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-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134697538) is 1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccc3cccc(F)c3n2)C[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is SUOQKAXIWDZZBH-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H20FN3O4S/c1-20(2)26(24,25)10-12-8-21(9-15(12)22)17(23)14-7-6-11-4-3-5-13(18)16(11)19-14/h3-7,12,15,22H,8-10H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of 1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 381.43 g/mol, XLogP of 0.70, 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-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134697538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).