(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol

C12H17NO5S — CID 79031397

IUPAC(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
SMILESCOc1ccc(S(=O)(=O)N2CC[C@H](O)C2)cc1OC
InChIInChI=1S/C12H17NO5S/c1-17-11-4-3-10(7-12(11)18-2)19(15,16)13-6-5-9(14)8-13/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeySWCRDRCVNOZZIS-VIFPVBQESA-N
MW287.34 g/mol
LogP0.46
Rot. Bonds4

About (3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol

(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol (PubChem CID 79031397) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is (3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
PubChem CID79031397
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
SMILESCOc1ccc(S(=O)(=O)N2CC[C@H](O)C2)cc1OC
InChIInChI=1S/C12H17NO5S/c1-17-11-4-3-10(7-12(11)18-2)19(15,16)13-6-5-9(14)8-13/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeySWCRDRCVNOZZIS-VIFPVBQESA-N
XLogP0.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]acetamide
CID 66291596
1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
CID 108781072
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 90584724
4-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]piperazine-1-carbaldehyde
CID 178181443
5-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107216444
(3R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 81258608
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-ol
CID 43502818
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979838
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585253
1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 43394251
(3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031393

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol?
The IUPAC name of (3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol (CID 79031397) is (3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol is COc1ccc(S(=O)(=O)N2CC[C@H](O)C2)cc1OC.
What is the InChIKey of (3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol?
The InChIKey is SWCRDRCVNOZZIS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO5S/c1-17-11-4-3-10(7-12(11)18-2)19(15,16)13-6-5-9(14)8-13/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m0/s1.
What are the key properties of (3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol?
(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol has a molecular weight of 287.34 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 79031397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).