5-[(dimethylamino)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol

C14H21FN2O3S — CID 66051820

IUPAC5-[(dimethylamino)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
SMILESCc1cc(F)ccc1S(=O)(=O)N1CC(O)CC1CN(C)C
InChIInChI=1S/C14H21FN2O3S/c1-10-6-11(15)4-5-14(10)21(19,20)17-9-13(18)7-12(17)8-16(2)3/h4-6,12-13,18H,7-9H2,1-3H3
InChIKeyLUDPCKCWLGJVFT-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.82
Rot. Bonds4

About 5-[(dimethylamino)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol

5-[(dimethylamino)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol (PubChem CID 66051820) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
PubChem CID66051820
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name5-[(dimethylamino)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
SMILESCc1cc(F)ccc1S(=O)(=O)N1CC(O)CC1CN(C)C
InChIInChI=1S/C14H21FN2O3S/c1-10-6-11(15)4-5-14(10)21(19,20)17-9-13(18)7-12(17)8-16(2)3/h4-6,12-13,18H,7-9H2,1-3H3
InChIKeyLUDPCKCWLGJVFT-UHFFFAOYSA-N
XLogP0.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol?
The IUPAC name of 5-[(dimethylamino)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol (CID 66051820) is 5-[(dimethylamino)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for 5-[(dimethylamino)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for 5-[(dimethylamino)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol is Cc1cc(F)ccc1S(=O)(=O)N1CC(O)CC1CN(C)C.
What is the InChIKey of 5-[(dimethylamino)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol?
The InChIKey is LUDPCKCWLGJVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-10-6-11(15)4-5-14(10)21(19,20)17-9-13(18)7-12(17)8-16(2)3/h4-6,12-13,18H,7-9H2,1-3H3.
What are the key properties of 5-[(dimethylamino)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol?
5-[(dimethylamino)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol has a molecular weight of 316.40 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 66051820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).