1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol

C13H18F2N2O3S — CID 118741464

IUPAC1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1(O)CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H18F2N2O3S/c1-16(2)8-13(18)5-6-17(9-13)21(19,20)10-3-4-11(14)12(15)7-10/h3-4,7,18H,5-6,8-9H2,1-2H3
InChIKeyFQXKBYWBJZQNSY-UHFFFAOYSA-N
MW320.36 g/mol
LogP0.65
Rot. Bonds4

About 1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol

1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 118741464) has the molecular formula C13H18F2N2O3S and a molecular weight of 320.36 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID118741464
Molecular FormulaC13H18F2N2O3S
Molecular Weight320.36 g/mol
Exact Mass320.10
IUPAC Name1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1(O)CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H18F2N2O3S/c1-16(2)8-13(18)5-6-17(9-13)21(19,20)10-3-4-11(14)12(15)7-10/h3-4,7,18H,5-6,8-9H2,1-2H3
InChIKeyFQXKBYWBJZQNSY-UHFFFAOYSA-N
XLogP0.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 124956354
(3R)-1-(4-chlorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 125020513
(3S)-3-[(dimethylamino)methyl]-1-(3-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 124976702
1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871361
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid
CID 63149274
1-(4-fluoro-3-methylphenyl)sulfonyl-N,N,3-trimethylpyrrolidin-3-amine
CID 136574383
5-[[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]sulfonyl]-3,3-dimethyl-1H-indol-2-one
CID 91920164
(5S)-9-(3,4-difluorophenyl)sulfonyl-1-methylsulfonyl-1,9-diazaspiro[4.5]decane
CID 97482135
1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103357550
(3R)-3-[(dimethylamino)methyl]-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpyrrolidin-3-ol
CID 124982113
[1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777837

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 118741464) is 1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)CC1(O)CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is FQXKBYWBJZQNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3S/c1-16(2)8-13(18)5-6-17(9-13)21(19,20)10-3-4-11(14)12(15)7-10/h3-4,7,18H,5-6,8-9H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 320.36 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 118741464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).