3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol

C15H19NO3S — CID 79180844

IUPAC3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
SMILESCC1CN(S(=O)(=O)c2ccc(C#CCO)cc2)CC1C
InChIInChI=1S/C15H19NO3S/c1-12-10-16(11-13(12)2)20(18,19)15-7-5-14(6-8-15)4-3-9-17/h5-8,12-13,17H,9-11H2,1-2H3
InChIKeyHGRLNVJFJQHZHI-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.31
Rot. Bonds2

About 3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol

3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol (PubChem CID 79180844) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
PubChem CID79180844
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
SMILESCC1CN(S(=O)(=O)c2ccc(C#CCO)cc2)CC1C
InChIInChI=1S/C15H19NO3S/c1-12-10-16(11-13(12)2)20(18,19)15-7-5-14(6-8-15)4-3-9-17/h5-8,12-13,17H,9-11H2,1-2H3
InChIKeyHGRLNVJFJQHZHI-UHFFFAOYSA-N
XLogP1.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
CID 60844239
3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
CID 115966566
3-[4-(2-ethylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60845292
3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60846371
1-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-3-methylpiperidin-4-ol
CID 114680718
4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]but-3-yn-1-ol
CID 60823033
3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60845822
1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 79036967
1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylpyrrolidine-3,4-diol
CID 106673160
3-[4-(3-ethylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60823840
N-[[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine
CID 79180625
3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60844085

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol (CID 79180844) is 3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol is CC1CN(S(=O)(=O)c2ccc(C#CCO)cc2)CC1C.
What is the InChIKey of 3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The InChIKey is HGRLNVJFJQHZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-12-10-16(11-13(12)2)20(18,19)15-7-5-14(6-8-15)4-3-9-17/h5-8,12-13,17H,9-11H2,1-2H3.
What are the key properties of 3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol has a molecular weight of 293.39 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 79180844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).