(3R)-1-(4-chlorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol

C13H19ClN2O3S — CID 125020513

IUPAC(3R)-1-(4-chlorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)C[C@]1(O)CCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H19ClN2O3S/c1-15(2)9-13(17)7-8-16(10-13)20(18,19)12-5-3-11(14)4-6-12/h3-6,17H,7-10H2,1-2H3/t13-/m1/s1
InChIKeyYDGMKTHXDXVOLH-CYBMUJFWSA-N
MW318.83 g/mol
LogP1.03
Rot. Bonds4

About (3R)-1-(4-chlorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol

(3R)-1-(4-chlorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 125020513) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is (3R)-1-(4-chlorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-(4-chlorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID125020513
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name(3R)-1-(4-chlorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)C[C@]1(O)CCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H19ClN2O3S/c1-15(2)9-13(17)7-8-16(10-13)20(18,19)12-5-3-11(14)4-6-12/h3-6,17H,7-10H2,1-2H3/t13-/m1/s1
InChIKeyYDGMKTHXDXVOLH-CYBMUJFWSA-N
XLogP1.03
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 118741464
(3R)-1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 124956354
(3S)-3-[(dimethylamino)methyl]-1-(3-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 124976702
(3R)-3-[(dimethylamino)methyl]-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpyrrolidin-3-ol
CID 124982113
[1-(benzenesulfonyl)-4-[(dimethylamino)methyl]piperidin-4-yl]methanol
CID 137334939
1-(4-chlorophenyl)sulfonyl-4-methylpiperidine-4-carbothioamide
CID 107161275
4-(4-chlorophenyl)-1-(4-propylphenyl)sulfonylpiperidin-4-ol
CID 6733445
5-[[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]sulfonyl]-3,3-dimethyl-1H-indol-2-one
CID 91920164
1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871361
[4-[(dimethylamino)methyl]-1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanol
CID 137339136
3-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]sulfonyl-N-methylbenzamide
CID 95717717
1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylmethanamine
CID 120876960

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chlorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-(4-chlorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 125020513) is (3R)-1-(4-chlorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-(4-chlorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-(4-chlorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)C[C@]1(O)CCN(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of (3R)-1-(4-chlorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is YDGMKTHXDXVOLH-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-15(2)9-13(17)7-8-16(10-13)20(18,19)12-5-3-11(14)4-6-12/h3-6,17H,7-10H2,1-2H3/t13-/m1/s1.
What are the key properties of (3R)-1-(4-chlorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol?
(3R)-1-(4-chlorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 318.83 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-chlorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 125020513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).